3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H25NO3 — CID 81390788

IUPAC3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)C1C2C=CC(C2)C1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,10-15H,2-6,9H2,1H3,(H,18,19)(H,20,21)/t10-,12?,13?,14?,15?/m1/s1
InChIKeyIPVYBNXZZMRUSD-CZSKLPPPSA-N
MW291.39 g/mol
LogP2.59
Rot. Bonds4

About 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 81390788) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID81390788
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)C1C2C=CC(C2)C1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,10-15H,2-6,9H2,1H3,(H,18,19)(H,20,21)/t10-,12?,13?,14?,15?/m1/s1
InChIKeyIPVYBNXZZMRUSD-CZSKLPPPSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-1-cyclohexylethyl]carbamoyl]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-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
(1R,2R,3R,4R)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124768087
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092865
2-[[(1R)-1-cyclohexylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81387173
(2R,5S)-5-(1-cyclohexylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945182
3-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79254315
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81385531
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2S,3S,4R)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557804
6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81387090
3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113466339

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 81390788) is 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@H](NC(=O)C1C2C=CC(C2)C1C(=O)O)C1CCCCC1.
What is the InChIKey of 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IPVYBNXZZMRUSD-CZSKLPPPSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,10-15H,2-6,9H2,1H3,(H,18,19)(H,20,21)/t10-,12?,13?,14?,15?/m1/s1.
What are the key properties of 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 81390788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).