trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate

C12H13FO2 — CID 3011496

IUPACtrans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]1(F)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-2-15-11(14)10-8-12(10,13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12-/m0/s1
InChIKeyQTSSAQZLIITOFS-JQWIXIFHSA-N
MW208.23 g/mol
LogP2.43
Rot. Bonds3

About trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate

trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate (PubChem CID 3011496) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
PubChem CID3011496
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Nametrans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]1(F)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-2-15-11(14)10-8-12(10,13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12-/m0/s1
InChIKeyQTSSAQZLIITOFS-JQWIXIFHSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate (CID 3011496) is trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@]1(F)c1ccccc1.
What is the InChIKey of trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate?
The InChIKey is QTSSAQZLIITOFS-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13FO2/c1-2-15-11(14)10-8-12(10,13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12-/m0/s1.
What are the key properties of trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate?
trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate has a molecular weight of 208.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 3011496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).