(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide

C16H19ClN2O2 — CID 95298160

IUPAC(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
SMILESC/C(=C/C(=O)N1CCC[C@H](C(N)=O)C1)c1ccccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11(13-6-2-3-7-14(13)17)9-15(20)19-8-4-5-12(10-19)16(18)21/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H2,18,21)/b11-9-/t12-/m0/s1
InChIKeyHTIZMLWSCWLUNT-MMRAYRKESA-N
MW306.79 g/mol
LogP2.47
Rot. Bonds3

About (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide

(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide (PubChem CID 95298160) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
PubChem CID95298160
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
SMILESC/C(=C/C(=O)N1CCC[C@H](C(N)=O)C1)c1ccccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11(13-6-2-3-7-14(13)17)9-15(20)19-8-4-5-12(10-19)16(18)21/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H2,18,21)/b11-9-/t12-/m0/s1
InChIKeyHTIZMLWSCWLUNT-MMRAYRKESA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
CID 132984174
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(3S)-1-N-(2-chlorophenyl)piperidine-1,3-dicarboxamide
CID 7366630
1-(2-bromobenzoyl)piperidine-3-carboxamide
CID 24692766
3-methyl-1-[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one
CID 25372306
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
(3R)-3-[[(2-chlorobenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 8870376
(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid
CID 132984176
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
CID 97254802
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide (CID 95298160) is (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide is C/C(=C/C(=O)N1CCC[C@H](C(N)=O)C1)c1ccccc1Cl.
What is the InChIKey of (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide?
The InChIKey is HTIZMLWSCWLUNT-MMRAYRKESA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11(13-6-2-3-7-14(13)17)9-15(20)19-8-4-5-12(10-19)16(18)21/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H2,18,21)/b11-9-/t12-/m0/s1.
What are the key properties of (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide?
(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 95298160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).