2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate

C19H26FNO4 — CID 126653832

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26FNO4/c1-5-19(20)11-15(21(13-19)17(23)25-18(2,3)4)16(22)24-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3/t15-,19+/m0/s1
InChIKeyRCIFEYYERJYVGC-HNAYVOBHSA-N
MW351.42 g/mol
LogP3.86
Rot. Bonds4

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 126653832) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID126653832
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26FNO4/c1-5-19(20)11-15(21(13-19)17(23)25-18(2,3)4)16(22)24-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3/t15-,19+/m0/s1
InChIKeyRCIFEYYERJYVGC-HNAYVOBHSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 163226065
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
CID 174985883
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CID 101015518
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CID 150439110
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate (CID 126653832) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate is CC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is RCIFEYYERJYVGC-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-5-19(20)11-15(21(13-19)17(23)25-18(2,3)4)16(22)24-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3/t15-,19+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 351.42 g/mol, XLogP of 3.86, 4 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-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126653832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).