(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C9H13NO2 — CID 118414460

IUPAC(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)OC[C@@H]2[C@@H]3C[C@@H]3C(=O)N21
InChIInChI=1S/C9H13NO2/c1-9(2)10-7(4-12-9)5-3-6(5)8(10)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyVWEAMIQKYZZILF-DSYKOEDSSA-N
MW167.21 g/mol
LogP0.60
Rot. Bonds

About (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118414460) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118414460
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)OC[C@@H]2[C@@H]3C[C@@H]3C(=O)N21
InChIInChI=1S/C9H13NO2/c1-9(2)10-7(4-12-9)5-3-6(5)8(10)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyVWEAMIQKYZZILF-DSYKOEDSSA-N
XLogP0.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118414460) is (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is CC1(C)OC[C@@H]2[C@@H]3C[C@@H]3C(=O)N21.
What is the InChIKey of (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is VWEAMIQKYZZILF-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2)10-7(4-12-9)5-3-6(5)8(10)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 167.21 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118414460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).