butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate

C22H36N2O3 — CID 86809294

IUPACbutyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
SMILESCCCCOC(=O)C12CC3CCC1(C)C3(C)CN2C(=O)NC1CCCCC1
InChIInChI=1S/C22H36N2O3/c1-4-5-13-27-18(25)22-14-16-11-12-21(22,3)20(16,2)15-24(22)19(26)23-17-9-7-6-8-10-17/h16-17H,4-15H2,1-3H3,(H,23,26)
InChIKeyFRAQXKABEVEBQJ-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.25
Rot. Bonds5

About butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate

butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate (PubChem CID 86809294) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
PubChem CID86809294
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Namebutyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
SMILESCCCCOC(=O)C12CC3CCC1(C)C3(C)CN2C(=O)NC1CCCCC1
InChIInChI=1S/C22H36N2O3/c1-4-5-13-27-18(25)22-14-16-11-12-21(22,3)20(16,2)15-24(22)19(26)23-17-9-7-6-8-10-17/h16-17H,4-15H2,1-3H3,(H,23,26)
InChIKeyFRAQXKABEVEBQJ-UHFFFAOYSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate?
The IUPAC name of butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate (CID 86809294) is butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate.
What is the SMILES notation for butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate?
The canonical SMILES for butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate is CCCCOC(=O)C12CC3CCC1(C)C3(C)CN2C(=O)NC1CCCCC1.
What is the InChIKey of butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate?
The InChIKey is FRAQXKABEVEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-4-5-13-27-18(25)22-14-16-11-12-21(22,3)20(16,2)15-24(22)19(26)23-17-9-7-6-8-10-17/h16-17H,4-15H2,1-3H3,(H,23,26).
What are the key properties of butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate?
butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate is sourced from PubChem (CID 86809294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).