1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate

C18H26N2O6S — CID 54066480

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O6S/c1-12-6-8-14(9-7-12)27(23,24)19-13-10-15(16(21)25-5)20(11-13)17(22)26-18(2,3)4/h6-9,13,15,19H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeyMDJAZIRARJRLHO-HIFRSBDPSA-N
MW398.48 g/mol
LogP1.82
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 54066480) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID54066480
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O6S/c1-12-6-8-14(9-7-12)27(23,24)19-13-10-15(16(21)25-5)20(11-13)17(22)26-18(2,3)4/h6-9,13,15,19H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeyMDJAZIRARJRLHO-HIFRSBDPSA-N
XLogP1.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate (CID 54066480) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MDJAZIRARJRLHO-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-12-6-8-14(9-7-12)27(23,24)19-13-10-15(16(21)25-5)20(11-13)17(22)26-18(2,3)4/h6-9,13,15,19H,10-11H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 398.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-methylphenyl)sulfonylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54066480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).