(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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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).