2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid

C14H21NO3 — CID 24705445

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-8(2)12(14(17)18)15-13(16)11-7-9-4-5-10(11)6-9/h4-5,8-12H,3,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRKWMRXBGZGHNGB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.81
Rot. Bonds5

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid (PubChem CID 24705445) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid
PubChem CID24705445
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-8(2)12(14(17)18)15-13(16)11-7-9-4-5-10(11)6-9/h4-5,8-12H,3,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRKWMRXBGZGHNGB-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid (CID 24705445) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid?
The InChIKey is RKWMRXBGZGHNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-8(2)12(14(17)18)15-13(16)11-7-9-4-5-10(11)6-9/h4-5,8-12H,3,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 24705445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).