(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO3 — CID 124605098

IUPAC(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCCc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H19NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h1-7,12-15H,8-10H2,(H,18,19)(H,20,21)/t12-,13-,14+,15+/m0/s1
InChIKeyZPHBCOITRGMVGO-BYNSBNAKSA-N
MW285.34 g/mol
LogP1.87
Rot. Bonds5

About (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124605098) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124605098
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCCc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H19NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h1-7,12-15H,8-10H2,(H,18,19)(H,20,21)/t12-,13-,14+,15+/m0/s1
InChIKeyZPHBCOITRGMVGO-BYNSBNAKSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
(1R,2S,3S,4S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922549
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
(1R,2S,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903174
methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51354593
(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51426048
(1R,2S,3R,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51426046
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555549
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 11922543
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124605098) is (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)NCCc2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZPHBCOITRGMVGO-BYNSBNAKSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h1-7,12-15H,8-10H2,(H,18,19)(H,20,21)/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124605098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).