2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid

C15H15ClFNO3 — CID 43172580

IUPAC2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)/C=C/c1c(F)cccc1Cl)(C(=O)O)C1CC1
InChIInChI=1S/C15H15ClFNO3/c1-15(14(20)21,9-5-6-9)18-13(19)8-7-10-11(16)3-2-4-12(10)17/h2-4,7-9H,5-6H2,1H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyRTHHRLNKFYMOKN-BQYQJAHWSA-N
MW311.74 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid

2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid (PubChem CID 43172580) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
PubChem CID43172580
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)/C=C/c1c(F)cccc1Cl)(C(=O)O)C1CC1
InChIInChI=1S/C15H15ClFNO3/c1-15(14(20)21,9-5-6-9)18-13(19)8-7-10-11(16)3-2-4-12(10)17/h2-4,7-9H,5-6H2,1H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyRTHHRLNKFYMOKN-BQYQJAHWSA-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-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
CID 43172498
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
(E)-3-(2-chloro-6-fluorophenyl)-N-cyclohexylprop-2-enamide
CID 896747
(E)-3-(2-chloro-6-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480207
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354105
3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 76945871
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
CID 79193896

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid (CID 43172580) is 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid is CC(NC(=O)/C=C/c1c(F)cccc1Cl)(C(=O)O)C1CC1.
What is the InChIKey of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
The InChIKey is RTHHRLNKFYMOKN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-15(14(20)21,9-5-6-9)18-13(19)8-7-10-11(16)3-2-4-12(10)17/h2-4,7-9H,5-6H2,1H3,(H,18,19)(H,20,21)/b8-7+.
What are the key properties of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid?
2-[[(E)-3-(2-chloro-6-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-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 43172580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).