(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one

C18H23ClN2O2 — CID 9351913

IUPAC(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](C)C3)CC2=O)cc1Cl
InChIInChI=1S/C18H23ClN2O2/c1-12-4-3-7-20(10-12)18(23)14-8-17(22)21(11-14)15-6-5-13(2)16(19)9-15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyBFCINBRSIFABKC-OCCSQVGLSA-N
MW334.85 g/mol
LogP3.26
Rot. Bonds2

About (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one

(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 9351913) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID9351913
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](C)C3)CC2=O)cc1Cl
InChIInChI=1S/C18H23ClN2O2/c1-12-4-3-7-20(10-12)18(23)14-8-17(22)21(11-14)15-6-5-13(2)16(19)9-15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyBFCINBRSIFABKC-OCCSQVGLSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9352146
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 17081750
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(4R)-1-(2,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 26615613
(4R)-1-(3,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392799
(4R)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-4-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95098786
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
CID 113188098
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514003

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one (CID 9351913) is (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one is Cc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](C)C3)CC2=O)cc1Cl.
What is the InChIKey of (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is BFCINBRSIFABKC-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-12-4-3-7-20(10-12)18(23)14-8-17(22)21(11-14)15-6-5-13(2)16(19)9-15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 334.85 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 9351913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).