(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one

C17H21NO3 — CID 53495098

IUPAC(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(C)CCCN(C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C17H21NO3/c1-4-10-17(2)11-5-12-18(16(17)20)15(19)13-6-8-14(21-3)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3/t17-/m1/s1
InChIKeyVFVZJBLSZNFWRB-QGZVFWFLSA-N
MW287.36 g/mol
LogP3.04
Rot. Bonds4

About (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one

(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 53495098) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID53495098
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(C)CCCN(C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C17H21NO3/c1-4-10-17(2)11-5-12-18(16(17)20)15(19)13-6-8-14(21-3)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3/t17-/m1/s1
InChIKeyVFVZJBLSZNFWRB-QGZVFWFLSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495095
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944658
6-(2-chloroprop-2-enyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 154944616
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 89317961
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one (CID 53495098) is (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@]1(C)CCCN(C(=O)c2ccc(OC)cc2)C1=O.
What is the InChIKey of (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is VFVZJBLSZNFWRB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-10-17(2)11-5-12-18(16(17)20)15(19)13-6-8-14(21-3)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3/t17-/m1/s1.
What are the key properties of (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 53495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).