(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

C17H22ClFN2O2 — CID 110203747

IUPAC(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22ClFN2O2/c1-23-10-12-8-21(7-11-2-3-13(18)6-16(11)19)9-15(12)17(22)20-14-4-5-14/h2-3,6,12,14-15H,4-5,7-10H2,1H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyITJRBNJNQVDYDC-SWLSCSKDSA-N
MW340.83 g/mol
LogP2.45
Rot. Bonds6

About (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203747) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203747
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22ClFN2O2/c1-23-10-12-8-21(7-11-2-3-13(18)6-16(11)19)9-15(12)17(22)20-14-4-5-14/h2-3,6,12,14-15H,4-5,7-10H2,1H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyITJRBNJNQVDYDC-SWLSCSKDSA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-Chloro-4-fluorophenyl)methyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide
CID 44125187
1-Cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxamide
CID 44125308
N-[(2-chloro-4-fluorophenyl)methyl]-1-cyclooctyl-5-oxopyrrolidine-3-carboxamide
CID 4581708
(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203690
2-[1-(4-chloro-3-fluorobenzyl)-3-oxopiperazin-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 16190764
4-(4-Chloro-3-fluorobenzyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone
CID 16192143
1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203650
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 53181891
N-[4-(4-chlorophenyl)oxan-4-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 53577079
N-[(3S,4R)-1-(4-chloro-3-fluorobenzyl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]-1-cyclobutanecarboxamide
CID 110202570
(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide
CID 110203554
1-(2-Chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203602

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203747) is (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is ITJRBNJNQVDYDC-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-23-10-12-8-21(7-11-2-3-13(18)6-16(11)19)9-15(12)17(22)20-14-4-5-14/h2-3,6,12,14-15H,4-5,7-10H2,1H3,(H,20,22)/t12-,15+/m0/s1.
What are the key properties of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 340.83 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).