2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

C24H29NO7S — CID 13457877

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H29NO7S/c1-17-10-12-20(13-11-17)33(28,29)32-19-14-21(25(15-19)23(27)31-24(2,3)4)22(26)30-16-18-8-6-5-7-9-18/h5-13,19,21H,14-16H2,1-4H3/t19-,21+/m1/s1
InChIKeyXHAAPDPKIQLODE-CTNGQTDRSA-N
MW475.56 g/mol
LogP3.82
Rot. Bonds6

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 13457877) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID13457877
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H29NO7S/c1-17-10-12-20(13-11-17)33(28,29)32-19-14-21(25(15-19)23(27)31-24(2,3)4)22(26)30-16-18-8-6-5-7-9-18/h5-13,19,21H,14-16H2,1-4H3/t19-,21+/m1/s1
InChIKeyXHAAPDPKIQLODE-CTNGQTDRSA-N
XLogP3.82
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 13457877) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2C[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-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is XHAAPDPKIQLODE-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-17-10-12-20(13-11-17)33(28,29)32-19-14-21(25(15-19)23(27)31-24(2,3)4)22(26)30-16-18-8-6-5-7-9-18/h5-13,19,21H,14-16H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 475.56 g/mol, XLogP of 3.82, 6 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-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 13457877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).