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

C15H16ClNO3 — CID 43092189

IUPAC1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3/c16-12-5-3-4-11(10-12)7-8-14(18)17-9-2-1-6-13(17)15(19)20/h3-5,7-8,10,13H,1-2,6,9H2,(H,19,20)/b8-7+
InChIKeyKTLKLVMUBWSNJU-BQYQJAHWSA-N
MW293.75 g/mol
LogP2.82
Rot. Bonds3

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

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 43092189) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID43092189
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3/c16-12-5-3-4-11(10-12)7-8-14(18)17-9-2-1-6-13(17)15(19)20/h3-5,7-8,10,13H,1-2,6,9H2,(H,19,20)/b8-7+
InChIKeyKTLKLVMUBWSNJU-BQYQJAHWSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.82
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-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 43092189) is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is KTLKLVMUBWSNJU-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-12-5-3-4-11(10-12)7-8-14(18)17-9-2-1-6-13(17)15(19)20/h3-5,7-8,10,13H,1-2,6,9H2,(H,19,20)/b8-7+.
What are the key properties of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43092189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).