methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate

C8H11Br2NO2 — CID 130758105

IUPACmethyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)N1CC[C@H]2[C@@H](C1)C2(Br)Br
InChIInChI=1S/C8H11Br2NO2/c1-13-7(12)11-3-2-5-6(4-11)8(5,9)10/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyGGMZJKYPZWLZHE-NTSWFWBYSA-N
MW312.99 g/mol
LogP2.19
Rot. Bonds

About methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate

methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 130758105) has the molecular formula C8H11Br2NO2 and a molecular weight of 312.99 g/mol. Its IUPAC name is methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID130758105
Molecular FormulaC8H11Br2NO2
Molecular Weight312.99 g/mol
Exact Mass310.92
IUPAC Namemethyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)N1CC[C@H]2[C@@H](C1)C2(Br)Br
InChIInChI=1S/C8H11Br2NO2/c1-13-7(12)11-3-2-5-6(4-11)8(5,9)10/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyGGMZJKYPZWLZHE-NTSWFWBYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.99
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 130758105) is methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)N1CC[C@H]2[C@@H](C1)C2(Br)Br.
What is the InChIKey of methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GGMZJKYPZWLZHE-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11Br2NO2/c1-13-7(12)11-3-2-5-6(4-11)8(5,9)10/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate?
methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 312.99 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 130758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).