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

C22H29NO3 — CID 25252444

IUPACcyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)[C@H]2CC(C)(N1)Oc1ccccc12
InChIInChI=1S/C22H29NO3/c1-15-20(21(24)25-16-10-6-4-3-5-7-11-16)18-14-22(2,23-15)26-19-13-9-8-12-17(18)19/h8-9,12-13,16,18,23H,3-7,10-11,14H2,1-2H3/t18-,22?/m0/s1
InChIKeyCXKOADCTJMEVBY-HXBUSHRASA-N
MW355.48 g/mol
LogP4.80
Rot. Bonds2

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

cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate (PubChem CID 25252444) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate.

Molecular Properties

Compound Namecyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
PubChem CID25252444
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namecyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)[C@H]2CC(C)(N1)Oc1ccccc12
InChIInChI=1S/C22H29NO3/c1-15-20(21(24)25-16-10-6-4-3-5-7-11-16)18-14-22(2,23-15)26-19-13-9-8-12-17(18)19/h8-9,12-13,16,18,23H,3-7,10-11,14H2,1-2H3/t18-,22?/m0/s1
InChIKeyCXKOADCTJMEVBY-HXBUSHRASA-N
XLogP4.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The IUPAC name of cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate (CID 25252444) is cyclooctyl (1S)-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 cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The canonical SMILES for cyclooctyl (1S)-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)OC2CCCCCCC2)[C@H]2CC(C)(N1)Oc1ccccc12.
What is the InChIKey of cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The InChIKey is CXKOADCTJMEVBY-HXBUSHRASA-N. The full InChI is InChI=1S/C22H29NO3/c1-15-20(21(24)25-16-10-6-4-3-5-7-11-16)18-14-22(2,23-15)26-19-13-9-8-12-17(18)19/h8-9,12-13,16,18,23H,3-7,10-11,14H2,1-2H3/t18-,22?/m0/s1.
What are the key properties of cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
cyclooctyl (1S)-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 355.48 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (1S)-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 25252444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).