1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid

C16H18ClNO3 — CID 132984174

IUPAC1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
SMILESC/C(=C\C(=O)N1CCC(C(=O)O)CC1)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO3/c1-11(13-4-2-3-5-14(13)17)10-15(19)18-8-6-12(7-9-18)16(20)21/h2-5,10,12H,6-9H2,1H3,(H,20,21)/b11-10+
InChIKeyHLCFJFKSHQGRPF-ZHACJKMWSA-N
MW307.78 g/mol
LogP3.07
Rot. Bonds3

About 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 132984174) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
PubChem CID132984174
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
SMILESC/C(=C\C(=O)N1CCC(C(=O)O)CC1)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO3/c1-11(13-4-2-3-5-14(13)17)10-15(19)18-8-6-12(7-9-18)16(20)21/h2-5,10,12H,6-9H2,1H3,(H,20,21)/b11-10+
InChIKeyHLCFJFKSHQGRPF-ZHACJKMWSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.07
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

(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
CID 95298160
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
1-(2-chloro-5-phenylbenzoyl)piperidine-4-carboxylic acid
CID 119349827
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-[(E)-3-methyl-5-phenylpent-2-enoyl]pyrrolidine-3-carboxylic acid
CID 132969360
1-[methyl(phenyl)carbamoyl]piperidine-4-carboxylic acid
CID 28513181

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid (CID 132984174) is 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid is C/C(=C\C(=O)N1CCC(C(=O)O)CC1)c1ccccc1Cl.
What is the InChIKey of 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is HLCFJFKSHQGRPF-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11(13-4-2-3-5-14(13)17)10-15(19)18-8-6-12(7-9-18)16(20)21/h2-5,10,12H,6-9H2,1H3,(H,20,21)/b11-10+.
What are the key properties of 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 132984174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).