2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate

C25H29F2NO5S — CID 174985883

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](F)(CSCOc2ccc(F)cc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29F2NO5S/c1-24(2,3)33-23(30)28-15-25(27,16-34-17-32-20-11-9-19(26)10-12-20)13-21(28)22(29)31-14-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/t21-,25+/m0/s1
InChIKeyAOIGITIMPLDREC-SQJMNOBHSA-N
MW493.57 g/mol
LogP5.36
Rot. Bonds8

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 174985883) has the molecular formula C25H29F2NO5S and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID174985883
Molecular FormulaC25H29F2NO5S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](F)(CSCOc2ccc(F)cc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29F2NO5S/c1-24(2,3)33-23(30)28-15-25(27,16-34-17-32-20-11-9-19(26)10-12-20)13-21(28)22(29)31-14-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/t21-,25+/m0/s1
InChIKeyAOIGITIMPLDREC-SQJMNOBHSA-N
XLogP5.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
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,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
CID 101015518
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 (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
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-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate (CID 174985883) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@](F)(CSCOc2ccc(F)cc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AOIGITIMPLDREC-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H29F2NO5S/c1-24(2,3)33-23(30)28-15-25(27,16-34-17-32-20-11-9-19(26)10-12-20)13-21(28)22(29)31-14-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/t21-,25+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 493.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 174985883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).