ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate

C18H17BrO2 — CID 90209349

IUPACethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO2/c1-2-21-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(19)11-9-13/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1
InChIKeyIQPKHVXFWLYFAB-BRWVUGGUSA-N
MW345.24 g/mol
LogP4.51
Rot. Bonds4

About ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 90209349) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
PubChem CID90209349
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Nameethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO2/c1-2-21-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(19)11-9-13/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1
InChIKeyIQPKHVXFWLYFAB-BRWVUGGUSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate
CID 90071074
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
CID 156666228
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 1489534

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate (CID 90209349) is ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is IQPKHVXFWLYFAB-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-2-21-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(19)11-9-13/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 90209349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).