(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one

C16H19NO2 — CID 53495094

IUPAC(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H19NO2/c1-3-10-16(2)11-7-12-17(15(16)19)14(18)13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3/t16-/m1/s1
InChIKeyOPHBGKKNPZTWSD-MRXNPFEDSA-N
MW257.33 g/mol
LogP3.03
Rot. Bonds3

About (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one

(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 53495094) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID53495094
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H19NO2/c1-3-10-16(2)11-7-12-17(15(16)19)14(18)13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3/t16-/m1/s1
InChIKeyOPHBGKKNPZTWSD-MRXNPFEDSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495098
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495095
(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 138595276
ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate
CID 175190047
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
CID 154944559
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
CID 175731169
(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide
CID 158446040
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
CID 146608044
(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
CID 160778487

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one (CID 53495094) is (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@]1(C)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is OPHBGKKNPZTWSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-10-16(2)11-7-12-17(15(16)19)14(18)13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3/t16-/m1/s1.
What are the key properties of (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one?
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 257.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 53495094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).