1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate

C16H20FNO4 — CID 118019907

IUPAC1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(C)C(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20FNO4/c1-3-21-15(19)14-11(2)13(17)9-18(14)16(20)22-10-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11?,13?,14-/m0/s1
InChIKeyNEKBJIIMSWMHCN-UBHUBRDASA-N
MW309.34 g/mol
LogP2.54
Rot. Bonds4

About 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 118019907) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate
PubChem CID118019907
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(C)C(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20FNO4/c1-3-21-15(19)14-11(2)13(17)9-18(14)16(20)22-10-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11?,13?,14-/m0/s1
InChIKeyNEKBJIIMSWMHCN-UBHUBRDASA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate (CID 118019907) is 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C(C)C(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is NEKBJIIMSWMHCN-UBHUBRDASA-N. The full InChI is InChI=1S/C16H20FNO4/c1-3-21-15(19)14-11(2)13(17)9-18(14)16(20)22-10-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11?,13?,14-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118019907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).