(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one

C14H16ClNO2 — CID 125450742

IUPAC(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C14H16ClNO2/c1-2-13(17)12-7-4-8-16(14(12)18)11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3/t12-/m0/s1
InChIKeySITVZWDKVAOAOT-LBPRGKRZSA-N
MW265.74 g/mol
LogP3.06
Rot. Bonds3

About (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one

(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one (PubChem CID 125450742) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
PubChem CID125450742
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C14H16ClNO2/c1-2-13(17)12-7-4-8-16(14(12)18)11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3/t12-/m0/s1
InChIKeySITVZWDKVAOAOT-LBPRGKRZSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
CID 125450755
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
N-(2-aminoethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383815
3-[[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151475
(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120614725

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one?
The IUPAC name of (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one (CID 125450742) is (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one.
What is the SMILES notation for (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one?
The canonical SMILES for (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one is CCC(=O)[C@@H]1CCCN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one?
The InChIKey is SITVZWDKVAOAOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-2-13(17)12-7-4-8-16(14(12)18)11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one?
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one has a molecular weight of 265.74 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one is sourced from PubChem (CID 125450742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).