3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid

C15H16ClNO3 — CID 81362558

IUPAC3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)/C=C/c1ccccc1Cl)C1CC1
InChIInChI=1S/C15H16ClNO3/c16-12-4-2-1-3-10(12)7-8-14(18)17-13(9-15(19)20)11-5-6-11/h1-4,7-8,11,13H,5-6,9H2,(H,17,18)(H,19,20)/b8-7+
InChIKeyHFSCHIUXTUWRLK-BQYQJAHWSA-N
MW293.75 g/mol
LogP2.72
Rot. Bonds6

About 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid (PubChem CID 81362558) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
PubChem CID81362558
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)/C=C/c1ccccc1Cl)C1CC1
InChIInChI=1S/C15H16ClNO3/c16-12-4-2-1-3-10(12)7-8-14(18)17-13(9-15(19)20)11-5-6-11/h1-4,7-8,11,13H,5-6,9H2,(H,17,18)(H,19,20)/b8-7+
InChIKeyHFSCHIUXTUWRLK-BQYQJAHWSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid (CID 81362558) is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid is O=C(O)CC(NC(=O)/C=C/c1ccccc1Cl)C1CC1.
What is the InChIKey of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
The InChIKey is HFSCHIUXTUWRLK-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-12-4-2-1-3-10(12)7-8-14(18)17-13(9-15(19)20)11-5-6-11/h1-4,7-8,11,13H,5-6,9H2,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid has a molecular weight of 293.75 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 81362558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).