2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate

C17H20FNO5 — CID 139427143

IUPAC2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(F)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20FNO5/c1-17(2,3)24-16(22)19-9-12(20)13(18)14(19)15(21)23-10-11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3/t13?,14-/m0/s1
InChIKeyUTPSEOORRSIQIJ-KZUDCZAMSA-N
MW337.35 g/mol
LogP2.26
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 139427143) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate
PubChem CID139427143
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(F)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20FNO5/c1-17(2,3)24-16(22)19-9-12(20)13(18)14(19)15(21)23-10-11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3/t13?,14-/m0/s1
InChIKeyUTPSEOORRSIQIJ-KZUDCZAMSA-N
XLogP2.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate (CID 139427143) is 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(=O)C(F)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is UTPSEOORRSIQIJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H20FNO5/c1-17(2,3)24-16(22)19-9-12(20)13(18)14(19)15(21)23-10-11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 337.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139427143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).