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

C25H30FNO7S — CID 170165040

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(F)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H30FNO7S/c1-18-10-12-20(13-11-18)35(30,31)33-17-25(26)14-21(27(16-25)23(29)34-24(2,3)4)22(28)32-15-19-8-6-5-7-9-19/h5-13,21H,14-17H2,1-4H3/t21-,25+/m0/s1
InChIKeyZEDCYSYKVHALKJ-SQJMNOBHSA-N
MW507.58 g/mol
LogP4.16
Rot. Bonds7

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

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 170165040) has the molecular formula C25H30FNO7S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID170165040
Molecular FormulaC25H30FNO7S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(F)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H30FNO7S/c1-18-10-12-20(13-11-18)35(30,31)33-17-25(26)14-21(27(16-25)23(29)34-24(2,3)4)22(28)32-15-19-8-6-5-7-9-19/h5-13,21H,14-17H2,1-4H3/t21-,25+/m0/s1
InChIKeyZEDCYSYKVHALKJ-SQJMNOBHSA-N
XLogP4.16
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 163226065
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
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 (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
CID 174985883
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 (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate (CID 170165040) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate is Cc1ccc(S(=O)(=O)OC[C@@]2(F)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZEDCYSYKVHALKJ-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H30FNO7S/c1-18-10-12-20(13-11-18)35(30,31)33-17-25(26)14-21(27(16-25)23(29)34-24(2,3)4)22(28)32-15-19-8-6-5-7-9-19/h5-13,21H,14-17H2,1-4H3/t21-,25+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 507.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).