2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid

C15H15ClFNO3 — CID 43172498

IUPAC2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)(C(=O)O)C1CC1
InChIInChI=1S/C15H15ClFNO3/c1-15(14(20)21,10-4-5-10)18-13(19)7-3-9-2-6-12(17)11(16)8-9/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)/b7-3+
InChIKeyHUQMLJQMDOHWGO-XVNBXDOJSA-N
MW311.74 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid

2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid (PubChem CID 43172498) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
PubChem CID43172498
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)(C(=O)O)C1CC1
InChIInChI=1S/C15H15ClFNO3/c1-15(14(20)21,10-4-5-10)18-13(19)7-3-9-2-6-12(17)11(16)8-9/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)/b7-3+
InChIKeyHUQMLJQMDOHWGO-XVNBXDOJSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.86
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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Related Compounds

2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
CID 43172580
2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 43341261
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103824986
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 43172952
(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 114630878
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81158402
2-cyclopropyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoic acid
CID 61186056
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884397
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-2-cyclopropylpropanoic acid
CID 43361670

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid (CID 43172498) is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid is CC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
The InChIKey is HUQMLJQMDOHWGO-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-15(14(20)21,10-4-5-10)18-13(19)7-3-9-2-6-12(17)11(16)8-9/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)/b7-3+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid has a molecular weight of 311.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 43172498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).