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

C15H18ClFN2O3 — CID 110203602

IUPAC(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1COC
InChIInChI=1S/C15H18ClFN2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-4-3-10(17)5-13(11)16/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1
InChIKeyKKVNCJCOKDJGPS-JOYOIKCWSA-N
MW328.77 g/mol
LogP1.56
Rot. Bonds4

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

(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203602) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203602
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1COC
InChIInChI=1S/C15H18ClFN2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-4-3-10(17)5-13(11)16/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1
InChIKeyKKVNCJCOKDJGPS-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

2-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]benzamide
CID 18135532
2-chloro-N-[3-(3-methyl-1-piperidinyl)-3-oxopropyl]benzamide
CID 18135825
2-chloro-N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 24818329
(S)-2-chloro-3-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882911
(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
2-Chloro-N-[3-(4-methylpiperidino)-3-oxopropyl]benzamide
CID 18129565
2-chloro-N-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzamide
CID 24819650
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
3-chloro-N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide
CID 91923007

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203602) is (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is KKVNCJCOKDJGPS-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-4-3-10(17)5-13(11)16/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2-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-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).