trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate

C14H17BrO2 — CID 53247775

IUPACtrans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO2/c1-14(2,3)17-13(16)12-8-11(12)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyJUEGNGUMQIDQEE-NEPJUHHUSA-N
MW297.19 g/mol
LogP3.89
Rot. Bonds2

About trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate (PubChem CID 53247775) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate
PubChem CID53247775
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Nametrans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO2/c1-14(2,3)17-13(16)12-8-11(12)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyJUEGNGUMQIDQEE-NEPJUHHUSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate (CID 53247775) is trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The InChIKey is JUEGNGUMQIDQEE-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-14(2,3)17-13(16)12-8-11(12)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate has a molecular weight of 297.19 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 53247775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).