3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C17H25NO4 — CID 58695815

IUPAC3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCOC(=O)N1C2CCC1CC(C(=O)O)(C1C=CCCC1)C2
InChIInChI=1S/C17H25NO4/c1-2-22-16(21)18-13-8-9-14(18)11-17(10-13,15(19)20)12-6-4-3-5-7-12/h4,6,12-14H,2-3,5,7-11H2,1H3,(H,19,20)
InChIKeyXGSCGXOSJNCLPA-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.20
Rot. Bonds3

About 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 58695815) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID58695815
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCOC(=O)N1C2CCC1CC(C(=O)O)(C1C=CCCC1)C2
InChIInChI=1S/C17H25NO4/c1-2-22-16(21)18-13-8-9-14(18)11-17(10-13,15(19)20)12-6-4-3-5-7-12/h4,6,12-14H,2-3,5,7-11H2,1H3,(H,19,20)
InChIKeyXGSCGXOSJNCLPA-UHFFFAOYSA-N
XLogP3.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohex-2-en-1-yl-4-ethylcyclohexane-1-carboxylic acid
CID 114620874
1-cyclohex-2-en-1-yl-3-methylcyclopentane-1-carboxylic acid
CID 114620879
1-cyclohex-2-en-1-ylcyclohexane-1-carboxylic acid
CID 114620507
ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxolane]-8-carboxylate
CID 154702888
1-[(2E)-cyclooct-2-en-1-yl]-3-ethylcyclopentane-1-carboxylic acid
CID 114228097
ethyl 3-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748293
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 2-amino-3-cyclohex-2-en-1-ylpropanoate
CID 167715364

Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 58695815) is 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CCOC(=O)N1C2CCC1CC(C(=O)O)(C1C=CCCC1)C2.
What is the InChIKey of 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is XGSCGXOSJNCLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-22-16(21)18-13-8-9-14(18)11-17(10-13,15(19)20)12-6-4-3-5-7-12/h4,6,12-14H,2-3,5,7-11H2,1H3,(H,19,20).
What are the key properties of 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-yl-8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 58695815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).