trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate

C17H15BrO2 — CID 139247056

IUPACtrans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H15BrO2/c1-20-16(19)17(13-8-5-9-14(18)10-13)11-15(17)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-,17-/m0/s1
InChIKeyOVUISNGLFSRRHA-RDJZCZTQSA-N
MW331.21 g/mol
LogP4.05
Rot. Bonds3

About trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 139247056) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID139247056
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Nametrans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H15BrO2/c1-20-16(19)17(13-8-5-9-14(18)10-13)11-15(17)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-,17-/m0/s1
InChIKeyOVUISNGLFSRRHA-RDJZCZTQSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylate
CID 116843024
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate
CID 158225865
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate (CID 139247056) is trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is OVUISNGLFSRRHA-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-20-16(19)17(13-8-5-9-14(18)10-13)11-15(17)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 331.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 139247056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).