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

C9H13NO2 — CID 59074997

IUPAC(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESC[C@@H]1OC[C@@H]2N1C(=O)[C@@H]1C[C@]21C
InChIInChI=1S/C9H13NO2/c1-5-10-7(4-12-5)9(2)3-6(9)8(10)11/h5-7H,3-4H2,1-2H3/t5-,6-,7-,9-/m0/s1
InChIKeyBBULUCQGAUHGPI-AZRUVXNYSA-N
MW167.21 g/mol
LogP0.60
Rot. Bonds

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

(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 59074997) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID59074997
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESC[C@@H]1OC[C@@H]2N1C(=O)[C@@H]1C[C@]21C
InChIInChI=1S/C9H13NO2/c1-5-10-7(4-12-5)9(2)3-6(9)8(10)11/h5-7H,3-4H2,1-2H3/t5-,6-,7-,9-/m0/s1
InChIKeyBBULUCQGAUHGPI-AZRUVXNYSA-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

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

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Related Compounds

(1R,2R,4S,7S)-7-tert-butyl-1-methyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 370889
(6R,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414154
(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414441
1-Fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 142031233
7-Cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734574
(1R,2S,4R,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 10399283
(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 14309613
(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
CID 131196251
(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 134982686
7-Tert-butyl-1-methyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 495141
7,7-Dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 15601878
3,3,6,7,7-pentamethyl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 20621359

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 59074997) is (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is C[C@@H]1OC[C@@H]2N1C(=O)[C@@H]1C[C@]21C.
What is the InChIKey of (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is BBULUCQGAUHGPI-AZRUVXNYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-10-7(4-12-5)9(2)3-6(9)8(10)11/h5-7H,3-4H2,1-2H3/t5-,6-,7-,9-/m0/s1.
What are the key properties of (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1R,2S,4R,7S)-2,7-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 (1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 59074997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).