(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid

C22H21NO4 — CID 138595276

IUPAC(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccccc1)N1CCC[C@@](CC=Cc2ccccc2)(C(=O)O)C1=O
InChIInChI=1S/C22H21NO4/c24-19(18-12-5-2-6-13-18)23-16-8-15-22(20(23)25,21(26)27)14-7-11-17-9-3-1-4-10-17/h1-7,9-13H,8,14-16H2,(H,26,27)/t22-/m1/s1
InChIKeyZBBVXECUGVKMGU-JOCHJYFZSA-N
MW363.41 g/mol
LogP3.62
Rot. Bonds5

About (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid

(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid (PubChem CID 138595276) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
PubChem CID138595276
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccccc1)N1CCC[C@@](CC=Cc2ccccc2)(C(=O)O)C1=O
InChIInChI=1S/C22H21NO4/c24-19(18-12-5-2-6-13-18)23-16-8-15-22(20(23)25,21(26)27)14-7-11-17-9-3-1-4-10-17/h1-7,9-13H,8,14-16H2,(H,26,27)/t22-/m1/s1
InChIKeyZBBVXECUGVKMGU-JOCHJYFZSA-N
XLogP3.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate
CID 175190047
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
CID 101254429
2-methyl-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 77024923
tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
CID 102132313
(3-benzoyl-2-methylidene-1,3-diazinan-1-yl)-phenylmethanone
CID 101497128
3-ethyl-1-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 76986276
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 138981235
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
2-(3-phenylprop-2-enyl)-8-(pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 91940770

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid (CID 138595276) is (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid is O=C(c1ccccc1)N1CCC[C@@](CC=Cc2ccccc2)(C(=O)O)C1=O.
What is the InChIKey of (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is ZBBVXECUGVKMGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21NO4/c24-19(18-12-5-2-6-13-18)23-16-8-15-22(20(23)25,21(26)27)14-7-11-17-9-3-1-4-10-17/h1-7,9-13H,8,14-16H2,(H,26,27)/t22-/m1/s1.
What are the key properties of (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid?
(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 138595276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).