6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

C17H23NO5 — CID 134121637

IUPAC6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(C3(C(=O)O)CCCCC3)C1C2C(=O)O
InChIInChI=1S/C17H23NO5/c1-9-8-10(2)13-12(15(20)21)11(9)14(19)18(13)17(16(22)23)6-4-3-5-7-17/h8-9,11-13H,3-7H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyUBCNREHSHPAWRY-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.90
Rot. Bonds3

About 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (PubChem CID 134121637) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
PubChem CID134121637
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(C3(C(=O)O)CCCCC3)C1C2C(=O)O
InChIInChI=1S/C17H23NO5/c1-9-8-10(2)13-12(15(20)21)11(9)14(19)18(13)17(16(22)23)6-4-3-5-7-17/h8-9,11-13H,3-7H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyUBCNREHSHPAWRY-UHFFFAOYSA-N
XLogP1.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-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

6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 134121636
6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 134121603
1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
CID 114990229
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
CID 81163476
1-(1-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691308
1-(3,3-dimethylazetidin-1-yl)cyclopentane-1-carboxylic acid
CID 79695154
1-(4-oxopiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 69352996
1-(3,5-dimethylpiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 82235039
1-(4-oxopiperidin-1-yl)cyclooctane-1-carboxylic acid
CID 91503415
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
1-(2-azaspiro[3.3]heptan-2-yl)cycloheptane-1-carboxylic acid
CID 79694328
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778

Frequently Asked Questions

What is the IUPAC name of 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The IUPAC name of 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (CID 134121637) is 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.
What is the SMILES notation for 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The canonical SMILES for 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is CC1=CC(C)C2C(=O)N(C3(C(=O)O)CCCCC3)C1C2C(=O)O.
What is the InChIKey of 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The InChIKey is UBCNREHSHPAWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-9-8-10(2)13-12(15(20)21)11(9)14(19)18(13)17(16(22)23)6-4-3-5-7-17/h8-9,11-13H,3-7H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is sourced from PubChem (CID 134121637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).