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

C30H33NO7S — CID 10530720

IUPAC2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C30H33NO7S/c1-21-15-17-25(18-16-21)39(34,35)38-24-19-26(31(20-24)29(33)37-30(2,3)4)28(32)36-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24,26-27H,19-20H2,1-4H3/t24-,26+/m0/s1
InChIKeyAOFNGIKTWKPHRW-AZGAKELHSA-N
MW551.66 g/mol
LogP5.41
Rot. Bonds7

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

2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 10530720) has the molecular formula C30H33NO7S and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID10530720
Molecular FormulaC30H33NO7S
Molecular Weight551.66 g/mol
Exact Mass551.20
IUPAC Name2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C30H33NO7S/c1-21-15-17-25(18-16-21)39(34,35)38-24-19-26(31(20-24)29(33)37-30(2,3)4)28(32)36-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24,26-27H,19-20H2,1-4H3/t24-,26+/m0/s1
InChIKeyAOFNGIKTWKPHRW-AZGAKELHSA-N
XLogP5.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 55.41
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-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 10530720) is 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is AOFNGIKTWKPHRW-AZGAKELHSA-N. The full InChI is InChI=1S/C30H33NO7S/c1-21-15-17-25(18-16-21)39(34,35)38-24-19-26(31(20-24)29(33)37-30(2,3)4)28(32)36-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24,26-27H,19-20H2,1-4H3/t24-,26+/m0/s1.
What are the key properties of 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 551.66 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10530720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).