(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one

C13H21NO3 — CID 15297916

IUPAC(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
SMILESCOC1CCCC2C1OC(C)(C)N1C(=O)C[C@@H]21
InChIInChI=1S/C13H21NO3/c1-13(2)14-9(7-11(14)15)8-5-4-6-10(16-3)12(8)17-13/h8-10,12H,4-7H2,1-3H3/t8?,9-,10?,12?/m0/s1
InChIKeyQDLMQUBXFSTFHN-TXKMRWCBSA-N
MW239.31 g/mol
LogP1.54
Rot. Bonds1

About (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one

(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one (PubChem CID 15297916) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one.

Molecular Properties

Compound Name(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
PubChem CID15297916
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
SMILESCOC1CCCC2C1OC(C)(C)N1C(=O)C[C@@H]21
InChIInChI=1S/C13H21NO3/c1-13(2)14-9(7-11(14)15)8-5-4-6-10(16-3)12(8)17-13/h8-10,12H,4-7H2,1-3H3/t8?,9-,10?,12?/m0/s1
InChIKeyQDLMQUBXFSTFHN-TXKMRWCBSA-N
XLogP1.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
The IUPAC name of (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one (CID 15297916) is (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one.
What is the SMILES notation for (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
The canonical SMILES for (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one is COC1CCCC2C1OC(C)(C)N1C(=O)C[C@@H]21.
What is the InChIKey of (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
The InChIKey is QDLMQUBXFSTFHN-TXKMRWCBSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2)14-9(7-11(14)15)8-5-4-6-10(16-3)12(8)17-13/h8-10,12H,4-7H2,1-3H3/t8?,9-,10?,12?/m0/s1.
What are the key properties of (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one has a molecular weight of 239.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one is sourced from PubChem (CID 15297916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).