trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate

C13H13BrFNO3 — CID 153395163

IUPACtrans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H13BrFNO3/c1-2-19-13(18)9-6-8(9)12(17)16-11-5-7(15)3-4-10(11)14/h3-5,8-9H,2,6H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyYZHBMMFCJHLPJF-IUCAKERBSA-N
MW330.15 g/mol
LogP2.73
Rot. Bonds4

About trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate (PubChem CID 153395163) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate
PubChem CID153395163
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Nametrans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H13BrFNO3/c1-2-19-13(18)9-6-8(9)12(17)16-11-5-7(15)3-4-10(11)14/h3-5,8-9H,2,6H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyYZHBMMFCJHLPJF-IUCAKERBSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate (CID 153395163) is trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1Br.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is YZHBMMFCJHLPJF-IUCAKERBSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-2-19-13(18)9-6-8(9)12(17)16-11-5-7(15)3-4-10(11)14/h3-5,8-9H,2,6H2,1H3,(H,16,17)/t8-,9-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 330.15 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(2-bromo-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 153395163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).