Responsive image

Common name

[(3S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrol-3-yl] formate

IUPAC name

[(3S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrol-3-yl] formate

SMILES

O(C=O)C1C[N](CC1)(C)C

Common name

[(3S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrol-3-yl] formate

IUPAC name

[(3S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrol-3-yl] formate

SMILES

O(C=O)C1C[N](CC1)(C)C

INCHI

InChI=1S/C7H14NO2/c1-8(2)4-3-7(5-8)10-6-9/h6-7H,3-5H2,1-2H3/t7-/m0/s1

FORMULA

C7H14NO2

Responsive image

Common name

[(3S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrol-3-yl] formate

IUPAC name

[(3S)-1,1-dimethyl-2,3,4,5-tetrahydropyrrol-3-yl] formate





Molecular weight

144.192

clogP

-2.100

clogS

-1.254

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

26.3

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00840 Glycopyrrolate Responsive image Muscarinic Antagonists; Adjuvants, Anesthesia; Cholinergic Antagonists; Respiratory System; Drugs for Obstructive Airway Diseases; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Synthetic Anticholinergics, Quaternary Ammonium Compounds; Adrenergics, Inhalants; Anticholinergics; For use as a preoperative antimuscarinic to reduce salivary, tracheobronchial, and pharyngeal secretions, to reduce the volume and free acidity of gastric secretions and to block cardiac vagal inhibitory reflexes during induction of anesthesia and intubation. Also used to treat chronic obstructive pulmonary disease (COPD).
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2vvc_ligand_2_12.mol2 2vvc 0.805556 -5.55 C[N@@H+]1C[C@H](OC)CC1 8
2qmd_ligand_2_51.mol2 2qmd 0.777778 -5.77 C1[NH2+]C[C@@H](C1)OC 7
2c1b_ligand_2_5.mol2 2c1b 0.777778 -5.58 CO[C@H]1C[NH2+]CC1 7
2vvc_ligand_1_4.mol2 2vvc 0.777778 -5.50 O(C)[C@H]1C[NH2+]CC1 7
4rz1_ligand_2_70.mol2 4rz1 0.7 -5.81 C1C[C@@H](C[NH2+]1)OC(=O)NC 10
4rz1_ligand_3_58.mol2 4rz1 0.692308 -6.14 C1[C@H]([C@@H](C[NH2+]1)OC(=O)NC)C 11
2c1b_ligand_3_10.mol2 2c1b 0.682927 -5.94 CO[C@H]1C[NH2+][C@@H](C1)C 8
3e0p_ligand_2_147.mol2 3e0p 0.681818 -5.35 CO[C@@H]1CCN(C1)C=O 9
119 , 12