4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid

C12H19NO3 — CID 43090138

IUPAC4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CC=CCC1
InChIInChI=1S/C12H19NO3/c1-13(9-5-8-11(14)15)12(16)10-6-3-2-4-7-10/h2-3,10H,4-9H2,1H3,(H,14,15)
InChIKeyNORUOLFYXGTJFM-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds5

About 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid

4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid (PubChem CID 43090138) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid
PubChem CID43090138
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CC=CCC1
InChIInChI=1S/C12H19NO3/c1-13(9-5-8-11(14)15)12(16)10-6-3-2-4-7-10/h2-3,10H,4-9H2,1H3,(H,14,15)
InChIKeyNORUOLFYXGTJFM-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid (CID 43090138) is 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CC=CCC1.
What is the InChIKey of 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid?
The InChIKey is NORUOLFYXGTJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-13(9-5-8-11(14)15)12(16)10-6-3-2-4-7-10/h2-3,10H,4-9H2,1H3,(H,14,15).
What are the key properties of 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid?
4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 43090138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).