tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C25H33NO8S2 — CID 169122956

IUPACtert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H33NO8S2/c1-18-6-10-22(11-7-18)35(28,29)32-16-20-14-26(24(27)34-25(3,4)5)15-21(20)17-33-36(30,31)23-12-8-19(2)9-13-23/h6-13,20-21H,14-17H2,1-5H3/t20-,21-/m0/s1
InChIKeyNTZPDTKYBRKIMM-SFTDATJTSA-N
MW539.67 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 169122956) has the molecular formula C25H33NO8S2 and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID169122956
Molecular FormulaC25H33NO8S2
Molecular Weight539.67 g/mol
Exact Mass539.16
IUPAC Nametert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H33NO8S2/c1-18-6-10-22(11-7-18)35(28,29)32-16-20-14-26(24(27)34-25(3,4)5)15-21(20)17-33-36(30,31)23-12-8-19(2)9-13-23/h6-13,20-21H,14-17H2,1-5H3/t20-,21-/m0/s1
InChIKeyNTZPDTKYBRKIMM-SFTDATJTSA-N
XLogP3.90
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 169122956) is tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is NTZPDTKYBRKIMM-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33NO8S2/c1-18-6-10-22(11-7-18)35(28,29)32-16-20-14-26(24(27)34-25(3,4)5)15-21(20)17-33-36(30,31)23-12-8-19(2)9-13-23/h6-13,20-21H,14-17H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169122956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).