(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C14H23NO2 — CID 14309613

IUPAC(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3[C@H](C(=O)N12)C3(C)C
InChIInChI=1S/C14H23NO2/c1-12(2,3)8-7-17-14(6)10-9(13(10,4)5)11(16)15(8)14/h8-10H,7H2,1-6H3/t8-,9-,10-,14-/m1/s1
InChIKeyBSYMBESYVSNTRX-NZHONMPCSA-N
MW237.34 g/mol
LogP2.26
Rot. Bonds

About (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 14309613) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID14309613
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3[C@H](C(=O)N12)C3(C)C
InChIInChI=1S/C14H23NO2/c1-12(2,3)8-7-17-14(6)10-9(13(10,4)5)11(16)15(8)14/h8-10H,7H2,1-6H3/t8-,9-,10-,14-/m1/s1
InChIKeyBSYMBESYVSNTRX-NZHONMPCSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one with MolForge

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Launch Full Analysis

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
(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
(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
CID 131196251
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
(1S,2S,4R)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58799916
(1S,2R)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58799975
(1S,2S)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58821615
(1S,2R,4S)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58845678
(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 59074997
(7R)-3,3,6,6,7-pentamethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59097329

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (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) is (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is CC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3[C@H](C(=O)N12)C3(C)C.
What is the InChIKey of (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is BSYMBESYVSNTRX-NZHONMPCSA-N. The full InChI is InChI=1S/C14H23NO2/c1-12(2,3)8-7-17-14(6)10-9(13(10,4)5)11(16)15(8)14/h8-10H,7H2,1-6H3/t8-,9-,10-,14-/m1/s1.
What are the key properties of (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 237.34 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 14309613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).