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

C13H13FO4 — CID 71469720

IUPACtrans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(F)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13FO4/c1-17-12(16)13(14)7-10(13)11(15)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13+/m1/s1
InChIKeySQHIRCKKVIZDKE-MFKMUULPSA-N
MW252.24 g/mol
LogP1.63
Rot. Bonds4

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

trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 71469720) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
PubChem CID71469720
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Nametrans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(F)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13FO4/c1-17-12(16)13(14)7-10(13)11(15)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13+/m1/s1
InChIKeySQHIRCKKVIZDKE-MFKMUULPSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.63
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-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate (CID 71469720) is trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate is COC(=O)[C@]1(F)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
The InChIKey is SQHIRCKKVIZDKE-MFKMUULPSA-N. The full InChI is InChI=1S/C13H13FO4/c1-17-12(16)13(14)7-10(13)11(15)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13+/m1/s1.
What are the key properties of trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate?
trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate has a molecular weight of 252.24 g/mol, XLogP of 1.63, 4 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-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 71469720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).