2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid

C12H19NO3 — CID 79792304

IUPAC2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1CC=CCC1)C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h4-5,9H,3,6-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAZIMBRBIAFLFKI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds4

About 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid

2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid (PubChem CID 79792304) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
PubChem CID79792304
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1CC=CCC1)C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h4-5,9H,3,6-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAZIMBRBIAFLFKI-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
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 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate
CID 43423975
N-[3-(aminomethyl)pentan-3-yl]cyclohex-3-ene-1-carboxamide
CID 63888954
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
CID 51873205
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467873
2-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119199669
2-methyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 79798226
(1S)-N-[(2S)-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986212
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
2-methyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
CID 83193576
3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid
CID 81066101
2-methyl-2-[(2-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79798216

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid (CID 79792304) is 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)C1CC=CCC1)C(=O)O.
What is the InChIKey of 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid?
The InChIKey is AZIMBRBIAFLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h4-5,9H,3,6-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid?
2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 4 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)-2-methylbutanoic acid is sourced from PubChem (CID 79792304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).