1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate

C18H22FNO5 — CID 168881172

IUPAC1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22FNO5/c1-13(21)8-9-18(16(22)24-2)10-15(19)11-20(18)17(23)25-12-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3/t15-,18-/m1/s1
InChIKeyQYDVQLLAHIYIIV-CRAIPNDOSA-N
MW351.37 g/mol
LogP2.65
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 168881172) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate
PubChem CID168881172
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22FNO5/c1-13(21)8-9-18(16(22)24-2)10-15(19)11-20(18)17(23)25-12-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3/t15-,18-/m1/s1
InChIKeyQYDVQLLAHIYIIV-CRAIPNDOSA-N
XLogP2.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate (CID 168881172) is 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CCC(C)=O)C[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is QYDVQLLAHIYIIV-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-13(21)8-9-18(16(22)24-2)10-15(19)11-20(18)17(23)25-12-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 351.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 168881172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).