1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

C17H25NO3 — CID 115440989

IUPAC1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C2CC3C=CC2C3)(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-11-4-6-17(7-5-11,16(20)21)10-18-15(19)14-9-12-2-3-13(14)8-12/h2-3,11-14H,4-10H2,1H3,(H,18,19)(H,20,21)
InChIKeySHRHZWUEPHIGBA-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds4

About 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115440989) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115440989
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C2CC3C=CC2C3)(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-11-4-6-17(7-5-11,16(20)21)10-18-15(19)14-9-12-2-3-13(14)8-12/h2-3,11-14H,4-10H2,1H3,(H,18,19)(H,20,21)
InChIKeySHRHZWUEPHIGBA-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'}

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Related Compounds

4-methyl-1-[[(2-methyloxolane-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440844
4-methyl-1-[[(4-methylpiperidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 114424364
4-methyl-1-[[(2-methylpiperidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106740478
1-[[[2-(aminomethyl)cyclopentanecarbonyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442593
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
4-methyl-1-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901353
1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442641
4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115442616
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310356
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649

Frequently Asked Questions

What is the IUPAC name of 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115440989) is 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)C2CC3C=CC2C3)(C(=O)O)CC1.
What is the InChIKey of 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is SHRHZWUEPHIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-4-6-17(7-5-11,16(20)21)10-18-15(19)14-9-12-2-3-13(14)8-12/h2-3,11-14H,4-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-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 1-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115440989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).