trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate

C14H15FO4 — CID 102590880

IUPACtrans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(F)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15FO4/c1-2-18-13(17)14(15)8-11(14)12(16)19-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-,14+/m1/s1
InChIKeyJBMLKOGZHPAWRN-RISCZKNCSA-N
MW266.27 g/mol
LogP2.02
Rot. Bonds5

About trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate

trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 102590880) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
PubChem CID102590880
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Nametrans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(F)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15FO4/c1-2-18-13(17)14(15)8-11(14)12(16)19-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-,14+/m1/s1
InChIKeyJBMLKOGZHPAWRN-RISCZKNCSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate (CID 102590880) is trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate is CCOC(=O)[C@]1(F)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
The InChIKey is JBMLKOGZHPAWRN-RISCZKNCSA-N. The full InChI is InChI=1S/C14H15FO4/c1-2-18-13(17)14(15)8-11(14)12(16)19-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-,14+/m1/s1.
What are the key properties of trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate has a molecular weight of 266.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 102590880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).