(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

C15H18ClFN2O3 — CID 110203603

IUPAC(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)C[C@H]1COC
InChIInChI=1S/C15H18ClFN2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-5-10(16)3-4-13(11)17/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1
InChIKeyJQYPJJDFEQUOID-JOYOIKCWSA-N
MW328.77 g/mol
LogP1.56
Rot. Bonds4

About (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203603) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203603
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)C[C@H]1COC
InChIInChI=1S/C15H18ClFN2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-5-10(16)3-4-13(11)17/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1
InChIKeyJQYPJJDFEQUOID-JOYOIKCWSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18135532
(S)-3-chloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 11300496
(S)-3-chloro-2-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882912
(S)-2-chloro-4-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882937
1-(3-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
CID 49778766
3-chloro-4-fluoro-N-propyl-N-(tetrahydro-3-furanylmethyl)benzamide
CID 91915468
5-Chloro-2-fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
CID 91915473
1-(2-chloro-4-fluorobenzoyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide
CID 49790276
1-(3-chloro-4-fluorobenzoyl)-N-ethylazepane-4-carboxamide
CID 49792537
((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70761605
3-chloro-N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide
CID 91923007
Benzamide, 3-chloro-2-fluoro-N-ethyl-
CID 80948021

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203603) is (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is JQYPJJDFEQUOID-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-5-10(16)3-4-13(11)17/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).