2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid

C13H21NO3 — CID 43467873

IUPAC2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1CC=CCC1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-13(2,3)10(12(16)17)14-11(15)9-7-5-4-6-8-9/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKBXBVXQCHQLROP-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.96
Rot. Bonds3

About 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid

2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 43467873) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID43467873
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1CC=CCC1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-13(2,3)10(12(16)17)14-11(15)9-7-5-4-6-8-9/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKBXBVXQCHQLROP-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.96
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

methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
CID 95774290
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
2-(cyclohex-3-ene-1-carbonylamino)-3-hydroxybutanoic acid
CID 24699400
(2R)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926722
(2R)-3,3-dimethyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 103927215
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
CID 79792304
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
CID 134993534
N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
CID 136524459
(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126261

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid (CID 43467873) is 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)C1CC=CCC1)C(=O)O.
What is the InChIKey of 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is KBXBVXQCHQLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)10(12(16)17)14-11(15)9-7-5-4-6-8-9/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid?
2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).