4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid

C15H16N2O3 — CID 115344534

IUPAC4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESNc1cccc(/C=C/C(=O)NC2C=CC(C(=O)O)C2)c1
InChIInChI=1S/C15H16N2O3/c16-12-3-1-2-10(8-12)4-7-14(18)17-13-6-5-11(9-13)15(19)20/h1-8,11,13H,9,16H2,(H,17,18)(H,19,20)/b7-4+
InChIKeyFKOGMAARLWWTGQ-QPJJXVBHSA-N
MW272.30 g/mol
LogP1.43
Rot. Bonds4

About 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 115344534) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID115344534
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESNc1cccc(/C=C/C(=O)NC2C=CC(C(=O)O)C2)c1
InChIInChI=1S/C15H16N2O3/c16-12-3-1-2-10(8-12)4-7-14(18)17-13-6-5-11(9-13)15(19)20/h1-8,11,13H,9,16H2,(H,17,18)(H,19,20)/b7-4+
InChIKeyFKOGMAARLWWTGQ-QPJJXVBHSA-N
XLogP1.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylprop-2-enoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209369
4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210064
(E)-3-(3-aminophenyl)-N-(3,5-dimethylcyclohexyl)prop-2-enamide
CID 115344331
4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79209352
4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79192531
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide
CID 115344818
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
1-(3-aminophenyl)penta-1,4-dien-3-one
CID 175255088
(E)-3-(3-aminophenyl)-N-(1-ethylpiperidin-3-yl)prop-2-enamide
CID 115343588

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 115344534) is 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid is Nc1cccc(/C=C/C(=O)NC2C=CC(C(=O)O)C2)c1.
What is the InChIKey of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is FKOGMAARLWWTGQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-12-3-1-2-10(8-12)4-7-14(18)17-13-6-5-11(9-13)15(19)20/h1-8,11,13H,9,16H2,(H,17,18)(H,19,20)/b7-4+.
What are the key properties of 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 115344534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).