methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate

C11H15Br2NO2 — CID 124924846

IUPACmethyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate
SMILESCOC(=O)N1[C@@]23CCC[C@@]12C[C@@H](Br)[C@H](Br)C3
InChIInChI=1S/C11H15Br2NO2/c1-16-9(15)14-10-3-2-4-11(10,14)6-8(13)7(12)5-10/h7-8H,2-6H2,1H3/t7-,8-,10-,11+,14?/m1/s1
InChIKeyZOCWMTAEBWJOTF-PGYAUKMFSA-N
MW353.05 g/mol
LogP3.05
Rot. Bonds

About methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate

methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate (PubChem CID 124924846) has the molecular formula C11H15Br2NO2 and a molecular weight of 353.05 g/mol. Its IUPAC name is methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate
PubChem CID124924846
Molecular FormulaC11H15Br2NO2
Molecular Weight353.05 g/mol
Exact Mass350.95
IUPAC Namemethyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate
SMILESCOC(=O)N1[C@@]23CCC[C@@]12C[C@@H](Br)[C@H](Br)C3
InChIInChI=1S/C11H15Br2NO2/c1-16-9(15)14-10-3-2-4-11(10,14)6-8(13)7(12)5-10/h7-8H,2-6H2,1H3/t7-,8-,10-,11+,14?/m1/s1
InChIKeyZOCWMTAEBWJOTF-PGYAUKMFSA-N
XLogP3.05
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.05
LogP ≤ 53.05
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 (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate with MolForge

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Related Compounds

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
methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162778016
methyl 7-azaspiro[3.5]nonane-7-carboxylate
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methyl 3-(1-aminocyclopropyl)azetidine-1-carboxylate
CID 83905819
methyl 4-bromopiperidine-1-carboxylate
CID 174906499
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
CID 98156437
methyl 9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 13414047
methyl 3-aminoazetidine-1-carboxylate
CID 18331259
methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate
CID 99996163
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CID 164661164
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate?
The IUPAC name of methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate (CID 124924846) is methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate is COC(=O)N1[C@@]23CCC[C@@]12C[C@@H](Br)[C@H](Br)C3.
What is the InChIKey of methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate?
The InChIKey is ZOCWMTAEBWJOTF-PGYAUKMFSA-N. The full InChI is InChI=1S/C11H15Br2NO2/c1-16-9(15)14-10-3-2-4-11(10,14)6-8(13)7(12)5-10/h7-8H,2-6H2,1H3/t7-,8-,10-,11+,14?/m1/s1.
What are the key properties of methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate?
methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate has a molecular weight of 353.05 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,6R)-3,4-dibromo-10-azatricyclo[4.3.1.01,6]decane-10-carboxylate is sourced from PubChem (CID 124924846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).