3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid

C14H23NO3 — CID 54926472

IUPAC3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CC=CCC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)15(10-9-12(16)17)13(18)11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3,(H,16,17)
InChIKeySWLZEDSIJBJGAL-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.44
Rot. Bonds4

About 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid

3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid (PubChem CID 54926472) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid
PubChem CID54926472
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CC=CCC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)15(10-9-12(16)17)13(18)11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3,(H,16,17)
InChIKeySWLZEDSIJBJGAL-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.44
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 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid (CID 54926472) is 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)C1CC=CCC1.
What is the InChIKey of 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid?
The InChIKey is SWLZEDSIJBJGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)15(10-9-12(16)17)13(18)11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid?
3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 54926472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).