2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate

C14H16FNO4 — CID 91136167

IUPAC2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1C[C@@H](F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16FNO4/c1-19-14(18)16-8-11(15)7-12(16)13(17)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyHLJDACMQGPUDLG-RYUDHWBXSA-N
MW281.28 g/mol
LogP1.91
Rot. Bonds3

About 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 91136167) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID91136167
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1C[C@@H](F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16FNO4/c1-19-14(18)16-8-11(15)7-12(16)13(17)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyHLJDACMQGPUDLG-RYUDHWBXSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate (CID 91136167) is 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate is COC(=O)N1C[C@@H](F)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is HLJDACMQGPUDLG-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-19-14(18)16-8-11(15)7-12(16)13(17)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 281.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91136167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).