1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate

C22H32FNO6S — CID 66771973

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CC(C)C)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32FNO6S/c1-14(2)12-22(19(25)29-6)13-17(31(7,27)28)18(15-8-10-16(23)11-9-15)24(22)20(26)30-21(3,4)5/h8-11,14,17-18H,12-13H2,1-7H3/t17-,18+,22+/m0/s1
InChIKeyZPAMHUFTWHJPCQ-NJNPRVFISA-N
MW457.56 g/mol
LogP3.88
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 66771973) has the molecular formula C22H32FNO6S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID66771973
Molecular FormulaC22H32FNO6S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CC(C)C)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32FNO6S/c1-14(2)12-22(19(25)29-6)13-17(31(7,27)28)18(15-8-10-16(23)11-9-15)24(22)20(26)30-21(3,4)5/h8-11,14,17-18H,12-13H2,1-7H3/t17-,18+,22+/m0/s1
InChIKeyZPAMHUFTWHJPCQ-NJNPRVFISA-N
XLogP3.88
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate (CID 66771973) is 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CC(C)C)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ZPAMHUFTWHJPCQ-NJNPRVFISA-N. The full InChI is InChI=1S/C22H32FNO6S/c1-14(2)12-22(19(25)29-6)13-17(31(7,27)28)18(15-8-10-16(23)11-9-15)24(22)20(26)30-21(3,4)5/h8-11,14,17-18H,12-13H2,1-7H3/t17-,18+,22+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 457.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66771973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).