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

C17H21NO3 — CID 120541217

IUPAC3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2CC=CCC2)cc1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-12(17(20)21)11-13-7-9-15(10-8-13)18-16(19)14-5-3-2-4-6-14/h2-3,7-10,12,14H,4-6,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBPHWUBCOFZFONF-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds5

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

3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120541217) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
PubChem CID120541217
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2CC=CCC2)cc1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-12(17(20)21)11-13-7-9-15(10-8-13)18-16(19)14-5-3-2-4-6-14/h2-3,7-10,12,14H,4-6,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBPHWUBCOFZFONF-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
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-(cyclohex-3-ene-1-carbonylamino)phenyl]acetic acid
CID 24700813
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
(1R)-N-(4-anilinophenyl)cyclohex-3-ene-1-carboxamide
CID 51927414
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 46485862
2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid
CID 120541174
(1R)-N-[4-(sulfamoylmethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 25498236
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]cyclohex-3-ene-1-carboxamide
CID 111432990
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80549745
N-(4-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 18083778

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid (CID 120541217) is 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C2CC=CCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is BPHWUBCOFZFONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(17(20)21)11-13-7-9-15(10-8-13)18-16(19)14-5-3-2-4-6-14/h2-3,7-10,12,14H,4-6,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid?
3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).