cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate

C11H16Br2O3 — CID 134865359

IUPACcis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C2C(C)(O)C2(Br)Br)C1(C)C
InChIInChI=1S/C11H16Br2O3/c1-9(2)5(6(9)8(14)16-4)7-10(3,15)11(7,12)13/h5-7,15H,1-4H3/t5-,6+,7?,10?/m1/s1
InChIKeyUFOOKTMHOWBNJT-ABRZPLLNSA-N
MW356.05 g/mol
LogP2.30
Rot. Bonds2

About cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 134865359) has the molecular formula C11H16Br2O3 and a molecular weight of 356.05 g/mol. Its IUPAC name is cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID134865359
Molecular FormulaC11H16Br2O3
Molecular Weight356.05 g/mol
Exact Mass353.95
IUPAC Namecis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C2C(C)(O)C2(Br)Br)C1(C)C
InChIInChI=1S/C11H16Br2O3/c1-9(2)5(6(9)8(14)16-4)7-10(3,15)11(7,12)13/h5-7,15H,1-4H3/t5-,6+,7?,10?/m1/s1
InChIKeyUFOOKTMHOWBNJT-ABRZPLLNSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.05
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-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

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 134865359) is cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](C2C(C)(O)C2(Br)Br)C1(C)C.
What is the InChIKey of cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UFOOKTMHOWBNJT-ABRZPLLNSA-N. The full InChI is InChI=1S/C11H16Br2O3/c1-9(2)5(6(9)8(14)16-4)7-10(3,15)11(7,12)13/h5-7,15H,1-4H3/t5-,6+,7?,10?/m1/s1.
What are the key properties of cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 356.05 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 134865359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).