cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate

C14H15BrO4 — CID 22825915

IUPACcis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@]1(C(=O)OC)c1ccc(C)cc1Br
InChIInChI=1S/C14H15BrO4/c1-8-4-5-9(11(15)6-8)14(13(17)19-3)7-10(14)12(16)18-2/h4-6,10H,7H2,1-3H3/t10-,14+/m1/s1
InChIKeyORUWLLYOUJTFGL-YGRLFVJLSA-N
MW327.17 g/mol
LogP2.36
Rot. Bonds3

About cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate

cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate (PubChem CID 22825915) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate
PubChem CID22825915
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Namecis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@]1(C(=O)OC)c1ccc(C)cc1Br
InChIInChI=1S/C14H15BrO4/c1-8-4-5-9(11(15)6-8)14(13(17)19-3)7-10(14)12(16)18-2/h4-6,10H,7H2,1-3H3/t10-,14+/m1/s1
InChIKeyORUWLLYOUJTFGL-YGRLFVJLSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022984
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
methyl (2R)-2-hydroxy-5-methyl-1,3-dihydroindene-2-carboxylate
CID 125481919
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate
CID 164571407
methyl 2-(aminomethyl)-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 90071602
methyl 2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylate
CID 116843020
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate (CID 22825915) is cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@]1(C(=O)OC)c1ccc(C)cc1Br.
What is the InChIKey of cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate?
The InChIKey is ORUWLLYOUJTFGL-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-8-4-5-9(11(15)6-8)14(13(17)19-3)7-10(14)12(16)18-2/h4-6,10H,7H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate?
cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate has a molecular weight of 327.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 22825915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).