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

C15H18ClFN2O3 — CID 110203605

IUPAC(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1COC
InChIInChI=1S/C15H18ClFN2O3/c1-18-14(20)11-7-19(6-10(11)8-22-2)15(21)9-3-4-13(17)12(16)5-9/h3-5,10-11H,6-8H2,1-2H3,(H,18,20)/t10-,11+/m0/s1
InChIKeyHSZOOQQDDJGSJY-WDEREUQCSA-N
MW328.77 g/mol
LogP1.56
Rot. Bonds4

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

(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203605) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203605
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1COC
InChIInChI=1S/C15H18ClFN2O3/c1-18-14(20)11-7-19(6-10(11)8-22-2)15(21)9-3-4-13(17)12(16)5-9/h3-5,10-11H,6-8H2,1-2H3,(H,18,20)/t10-,11+/m0/s1
InChIKeyHSZOOQQDDJGSJY-WDEREUQCSA-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

(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203592
(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203593
(3S,4S)-1-(furan-3-carbonyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203600
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(quinoline-6-carbonyl)pyrrolidine-3-carboxamide
CID 110203578
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718
4-(methoxymethyl)-N-methyl-1-(1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 156610713
(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
CID 110203535
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70783009
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203605) is (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is HSZOOQQDDJGSJY-WDEREUQCSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-18-14(20)11-7-19(6-10(11)8-22-2)15(21)9-3-4-13(17)12(16)5-9/h3-5,10-11H,6-8H2,1-2H3,(H,18,20)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chloro-4-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-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).