cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate

C21H27NO3 — CID 75539296

IUPACcyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)[C@@H]2C[C@@](C)(N1)Oc1ccccc12
InChIInChI=1S/C21H27NO3/c1-14-19(20(23)24-13-15-8-4-3-5-9-15)17-12-21(2,22-14)25-18-11-7-6-10-16(17)18/h6-7,10-11,15,17,22H,3-5,8-9,12-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyONMLSLZLTMJBPU-UTKZUKDTSA-N
MW341.45 g/mol
LogP4.27
Rot. Bonds3

About cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate

cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate (PubChem CID 75539296) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
PubChem CID75539296
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namecyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)[C@@H]2C[C@@](C)(N1)Oc1ccccc12
InChIInChI=1S/C21H27NO3/c1-14-19(20(23)24-13-15-8-4-3-5-9-15)17-12-21(2,22-14)25-18-11-7-6-10-16(17)18/h6-7,10-11,15,17,22H,3-5,8-9,12-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyONMLSLZLTMJBPU-UTKZUKDTSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The IUPAC name of cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate (CID 75539296) is cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate.
What is the SMILES notation for cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The canonical SMILES for cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate is CC1=C(C(=O)OCC2CCCCC2)[C@@H]2C[C@@](C)(N1)Oc1ccccc12.
What is the InChIKey of cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The InChIKey is ONMLSLZLTMJBPU-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-19(20(23)24-13-15-8-4-3-5-9-15)17-12-21(2,22-14)25-18-11-7-6-10-16(17)18/h6-7,10-11,15,17,22H,3-5,8-9,12-13H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate is sourced from PubChem (CID 75539296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).