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

C13H19NO3 — CID 81064143

IUPAC4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CC2C=CC1C2)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-8(4-12(15)16)7-14-13(17)11-6-9-2-3-10(11)5-9/h2-3,8-11H,4-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyKNRGRCCQIITIOL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.43
Rot. Bonds5

About 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid

4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid (PubChem CID 81064143) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
PubChem CID81064143
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CC2C=CC1C2)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-8(4-12(15)16)7-14-13(17)11-6-9-2-3-10(11)5-9/h2-3,8-11H,4-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyKNRGRCCQIITIOL-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
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-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid (CID 81064143) is 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid is CC(CNC(=O)C1CC2C=CC1C2)CC(=O)O.
What is the InChIKey of 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
The InChIKey is KNRGRCCQIITIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(4-12(15)16)7-14-13(17)11-6-9-2-3-10(11)5-9/h2-3,8-11H,4-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81064143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).