3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H25NO3 — CID 103750550

IUPAC3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(CNC(=O)C2C3C=CC(C3)C2C(=O)O)CCCCC1
InChIInChI=1S/C17H25NO3/c1-17(7-3-2-4-8-17)10-18-15(19)13-11-5-6-12(9-11)14(13)16(20)21/h5-6,11-14H,2-4,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyBNOKIOPYWIZNMG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds4

About 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 103750550) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID103750550
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(CNC(=O)C2C3C=CC(C3)C2C(=O)O)CCCCC1
InChIInChI=1S/C17H25NO3/c1-17(7-3-2-4-8-17)10-18-15(19)13-11-5-6-12(9-11)14(13)16(20)21/h5-6,11-14H,2-4,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyBNOKIOPYWIZNMG-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1-methylcyclohexyl)methylcarbamoyl]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

(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114099270
3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81134958
3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529038
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(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
tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 167111093
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 103750550) is 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(CNC(=O)C2C3C=CC(C3)C2C(=O)O)CCCCC1.
What is the InChIKey of 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BNOKIOPYWIZNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(7-3-2-4-8-17)10-18-15(19)13-11-5-6-12(9-11)14(13)16(20)21/h5-6,11-14H,2-4,7-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 103750550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).