trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate

C8H11BrO4 — CID 131844843

IUPACtrans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]1(CBr)C(=O)OC
InChIInChI=1S/C8H11BrO4/c1-12-6(10)5-3-8(5,4-9)7(11)13-2/h5H,3-4H2,1-2H3/t5-,8+/m1/s1
InChIKeyJVPNBDVNDIIIMF-XRGYYRRGSA-N
MW251.08 g/mol
LogP0.73
Rot. Bonds3

About trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate

trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate (PubChem CID 131844843) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate
PubChem CID131844843
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Nametrans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]1(CBr)C(=O)OC
InChIInChI=1S/C8H11BrO4/c1-12-6(10)5-3-8(5,4-9)7(11)13-2/h5H,3-4H2,1-2H3/t5-,8+/m1/s1
InChIKeyJVPNBDVNDIIIMF-XRGYYRRGSA-N
XLogP0.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
CID 13029056
cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
methyl 1-(2-methoxy-2-oxoethyl)-2-methylcyclopropane-1-carboxylate
CID 102304411
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
2-methoxycarbonylspiro[2.2]pentane-5-carboxylic acid
CID 82598117
dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate
CID 177449401
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate (CID 131844843) is trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@]1(CBr)C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate?
The InChIKey is JVPNBDVNDIIIMF-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-12-6(10)5-3-8(5,4-9)7(11)13-2/h5H,3-4H2,1-2H3/t5-,8+/m1/s1.
What are the key properties of trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate?
trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate has a molecular weight of 251.08 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 131844843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).