2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid

C17H21NO3 — CID 80549745

IUPAC2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C17H21NO3/c1-17(2,16(20)21)13-8-10-14(11-9-13)18-15(19)12-6-4-3-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZKGZURWYPQGZQP-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid

2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid (PubChem CID 80549745) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
PubChem CID80549745
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C17H21NO3/c1-17(2,16(20)21)13-8-10-14(11-9-13)18-15(19)12-6-4-3-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZKGZURWYPQGZQP-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80554661
(1R)-N-(4-anilinophenyl)cyclohex-3-ene-1-carboxamide
CID 51927414
(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
CID 45387395
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]acetic acid
CID 24700813
N-(4-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 18083778
4-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]benzamide
CID 8885141
(1R)-N-(4-phenoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 8780376
(1R)-N-(3,4-dimethylphenyl)cyclohex-3-ene-1-carboxamide
CID 8743787
N-(4-cyanophenyl)cyclohex-3-ene-1-carboxamide
CID 42908998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid (CID 80549745) is 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)C2CC=CCC2)cc1.
What is the InChIKey of 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is ZKGZURWYPQGZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,16(20)21)13-8-10-14(11-9-13)18-15(19)12-6-4-3-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 80549745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).