(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one

C17H23ClN2O — CID 100698244

IUPAC(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1CN1CCCC[C@H]1[C@@H]1CNC(=O)C1
InChIInChI=1S/C17H23ClN2O/c1-12-8-15(18)6-5-13(12)11-20-7-3-2-4-16(20)14-9-17(21)19-10-14/h5-6,8,14,16H,2-4,7,9-11H2,1H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyURKBEPNAIQSCJM-HOCLYGCPSA-N
MW306.84 g/mol
LogP3.14
Rot. Bonds3

About (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one

(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one (PubChem CID 100698244) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
PubChem CID100698244
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1CN1CCCC[C@H]1[C@@H]1CNC(=O)C1
InChIInChI=1S/C17H23ClN2O/c1-12-8-15(18)6-5-13(12)11-20-7-3-2-4-16(20)14-9-17(21)19-10-14/h5-6,8,14,16H,2-4,7,9-11H2,1H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyURKBEPNAIQSCJM-HOCLYGCPSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
CID 100642697
(4R)-4-[(2S)-1-[(5-phenoxyfuran-2-yl)methyl]piperidin-2-yl]pyrrolidin-2-one
CID 99853102
4-[1-[(5-phenoxyfuran-2-yl)methyl]piperidin-2-yl]pyrrolidin-2-one
CID 86785695
1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194768
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 106863580
(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 99638888
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 114075414
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
CID 103195680
4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid
CID 114076020

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one (CID 100698244) is (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one is Cc1cc(Cl)ccc1CN1CCCC[C@H]1[C@@H]1CNC(=O)C1.
What is the InChIKey of (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
The InChIKey is URKBEPNAIQSCJM-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-8-15(18)6-5-13(12)11-20-7-3-2-4-16(20)14-9-17(21)19-10-14/h5-6,8,14,16H,2-4,7,9-11H2,1H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one?
(4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one has a molecular weight of 306.84 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-1-[(4-chloro-2-methylphenyl)methyl]piperidin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 100698244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).