methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate

C12H17Br2NO2 — CID 98162950

IUPACmethyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate
SMILESCOC(=O)N1[C@@H]2C[C@]3(Br)CCCC[C@]3(Br)C[C@H]21
InChIInChI=1S/C12H17Br2NO2/c1-17-10(16)15-8-6-11(13)4-2-3-5-12(11,14)7-9(8)15/h8-9H,2-7H2,1H3/t8-,9-,11-,12+,15?/m1/s1
InChIKeyZUMLRTBGRDBLDA-IXIFJJFMSA-N
MW367.08 g/mol
LogP3.44
Rot. Bonds

About methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate

methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate (PubChem CID 98162950) has the molecular formula C12H17Br2NO2 and a molecular weight of 367.08 g/mol. Its IUPAC name is methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate
PubChem CID98162950
Molecular FormulaC12H17Br2NO2
Molecular Weight367.08 g/mol
Exact Mass364.96
IUPAC Namemethyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate
SMILESCOC(=O)N1[C@@H]2C[C@]3(Br)CCCC[C@]3(Br)C[C@H]21
InChIInChI=1S/C12H17Br2NO2/c1-17-10(16)15-8-6-11(13)4-2-3-5-12(11,14)7-9(8)15/h8-9H,2-7H2,1H3/t8-,9-,11-,12+,15?/m1/s1
InChIKeyZUMLRTBGRDBLDA-IXIFJJFMSA-N
XLogP3.44
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 13414047
methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate
CID 124924846
methyl (1R,4R,6S)-4-trimethylsilyloxy-10-azatricyclo[4.3.1.02,4]decane-10-carboxylate
CID 11822148
methyl 2-propan-2-yl-7-azaspiro[3.5]nonane-7-carboxylate
CID 71244313
methyl (1S,6R)-1,6-dimethyl-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 94036888
methyl (2S,6S)-2-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 134856290
methyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130662307
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
CID 130400752
methyl 2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 175911487
methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 130832763
dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11053097

Frequently Asked Questions

What is the IUPAC name of methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate?
The IUPAC name of methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate (CID 98162950) is methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate.
What is the SMILES notation for methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate?
The canonical SMILES for methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate is COC(=O)N1[C@@H]2C[C@]3(Br)CCCC[C@]3(Br)C[C@H]21.
What is the InChIKey of methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate?
The InChIKey is ZUMLRTBGRDBLDA-IXIFJJFMSA-N. The full InChI is InChI=1S/C12H17Br2NO2/c1-17-10(16)15-8-6-11(13)4-2-3-5-12(11,14)7-9(8)15/h8-9H,2-7H2,1H3/t8-,9-,11-,12+,15?/m1/s1.
What are the key properties of methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate?
methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate has a molecular weight of 367.08 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,2aR,6aS,7aR)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine-1-carboxylate is sourced from PubChem (CID 98162950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).