methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate

C11H13Br2NO5 — CID 10905412

IUPACmethyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
SMILESCOC(=O)N1O[C@@]2(Br)C=C(Br)[C@@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C11H13Br2NO5/c1-10(2)17-7-6-5(12)4-11(13,8(7)18-10)19-14(6)9(15)16-3/h4,6-8H,1-3H3/t6-,7-,8-,11+/m1/s1
InChIKeyCDGBOBQDMDSRPB-NKIIXMILSA-N
MW399.04 g/mol
LogP2.27
Rot. Bonds

About methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate

methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate (PubChem CID 10905412) has the molecular formula C11H13Br2NO5 and a molecular weight of 399.04 g/mol. Its IUPAC name is methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
PubChem CID10905412
Molecular FormulaC11H13Br2NO5
Molecular Weight399.04 g/mol
Exact Mass396.92
IUPAC Namemethyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
SMILESCOC(=O)N1O[C@@]2(Br)C=C(Br)[C@@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C11H13Br2NO5/c1-10(2)17-7-6-5(12)4-11(13,8(7)18-10)19-14(6)9(15)16-3/h4,6-8H,1-3H3/t6-,7-,8-,11+/m1/s1
InChIKeyCDGBOBQDMDSRPB-NKIIXMILSA-N
XLogP2.27
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
The IUPAC name of methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate (CID 10905412) is methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate is COC(=O)N1O[C@@]2(Br)C=C(Br)[C@@H]1[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
The InChIKey is CDGBOBQDMDSRPB-NKIIXMILSA-N. The full InChI is InChI=1S/C11H13Br2NO5/c1-10(2)17-7-6-5(12)4-11(13,8(7)18-10)19-14(6)9(15)16-3/h4,6-8H,1-3H3/t6-,7-,8-,11+/m1/s1.
What are the key properties of methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate has a molecular weight of 399.04 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate is sourced from PubChem (CID 10905412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).