1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid

C14H13ClFNO3 — CID 81158402

IUPAC1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H13ClFNO3/c15-10-8-9(2-4-11(10)16)3-5-12(18)17-14(13(19)20)6-1-7-14/h2-5,8H,1,6-7H2,(H,17,18)(H,19,20)/b5-3+
InChIKeyNJPVNNHSDIYTSL-HWKANZROSA-N
MW297.71 g/mol
LogP2.62
Rot. Bonds4

About 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid

1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81158402) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81158402
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Name1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H13ClFNO3/c15-10-8-9(2-4-11(10)16)3-5-12(18)17-14(13(19)20)6-1-7-14/h2-5,8H,1,6-7H2,(H,17,18)(H,19,20)/b5-3+
InChIKeyNJPVNNHSDIYTSL-HWKANZROSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351025
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43091960
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058623
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291461
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid (CID 81158402) is 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid is O=C(/C=C/c1ccc(F)c(Cl)c1)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is NJPVNNHSDIYTSL-HWKANZROSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c15-10-8-9(2-4-11(10)16)3-5-12(18)17-14(13(19)20)6-1-7-14/h2-5,8H,1,6-7H2,(H,17,18)(H,19,20)/b5-3+.
What are the key properties of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 297.71 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).