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

C17H25NO3 — CID 167801016

IUPAC3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid
SMILESO=C(NCC(C(=O)O)C1CCCCC1)C1CC2C=CC1C2
InChIInChI=1S/C17H25NO3/c19-16(14-9-11-6-7-13(14)8-11)18-10-15(17(20)21)12-4-2-1-3-5-12/h6-7,11-15H,1-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyGUGHCBAIGIUWOX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds5

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

3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid (PubChem CID 167801016) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid
PubChem CID167801016
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid
SMILESO=C(NCC(C(=O)O)C1CCCCC1)C1CC2C=CC1C2
InChIInChI=1S/C17H25NO3/c19-16(14-9-11-6-7-13(14)8-11)18-10-15(17(20)21)12-4-2-1-3-5-12/h6-7,11-15H,1-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyGUGHCBAIGIUWOX-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
CID 81064143
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
CID 103491118
N-(2-amino-2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 55177352
2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
CID 43465555
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402
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
2-bicyclo[2.2.1]hept-5-enyl(cyclohexyl)methanone
CID 139915065
N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)cyclobutyl]acetic acid
CID 79848470
2-cycloheptylbutanoic acid
CID 79007061

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid?
The IUPAC name of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid (CID 167801016) is 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid.
What is the SMILES notation for 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid?
The canonical SMILES for 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid is O=C(NCC(C(=O)O)C1CCCCC1)C1CC2C=CC1C2.
What is the InChIKey of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid?
The InChIKey is GUGHCBAIGIUWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(14-9-11-6-7-13(14)8-11)18-10-15(17(20)21)12-4-2-1-3-5-12/h6-7,11-15H,1-5,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid?
3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid is sourced from PubChem (CID 167801016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).