1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate

C18H22F3NO7S — CID 163225667

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO7S/c1-17(2,3)28-16(24)22-10-12(9-14(22)15(23)27-4)29-30(25,26)13-7-5-11(6-8-13)18(19,20)21/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1
InChIKeyQEUMAIHVDABPDM-JSGCOSHPSA-N
MW453.44 g/mol
LogP2.96
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 163225667) has the molecular formula C18H22F3NO7S and a molecular weight of 453.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID163225667
Molecular FormulaC18H22F3NO7S
Molecular Weight453.44 g/mol
Exact Mass453.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO7S/c1-17(2,3)28-16(24)22-10-12(9-14(22)15(23)27-4)29-30(25,26)13-7-5-11(6-8-13)18(19,20)21/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1
InChIKeyQEUMAIHVDABPDM-JSGCOSHPSA-N
XLogP2.96
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 163225667) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is QEUMAIHVDABPDM-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22F3NO7S/c1-17(2,3)28-16(24)22-10-12(9-14(22)15(23)27-4)29-30(25,26)13-7-5-11(6-8-13)18(19,20)21/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 453.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163225667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).