1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate

C12H22N2O6S — CID 165489344

IUPAC1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate
SMILESCNS(=O)(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C12H22N2O6S/c1-12(2,3)20-11(16)14-6-8(10(15)19-5)9(7-14)21(17,18)13-4/h8-9,13H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeySKZBAWFWGQYYII-RKDXNWHRSA-N
MW322.38 g/mol
LogP-0.06
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 165489344) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate
PubChem CID165489344
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate
SMILESCNS(=O)(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C12H22N2O6S/c1-12(2,3)20-11(16)14-6-8(10(15)19-5)9(7-14)21(17,18)13-4/h8-9,13H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeySKZBAWFWGQYYII-RKDXNWHRSA-N
XLogP-0.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
CID 88634274
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate
CID 146643804
tert-butyl 3-(hydrazinesulfonyl)azetidine-1-carboxylate
CID 153328230
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate (CID 165489344) is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate is CNS(=O)(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is SKZBAWFWGQYYII-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-12(2,3)20-11(16)14-6-8(10(15)19-5)9(7-14)21(17,18)13-4/h8-9,13H,6-7H2,1-5H3/t8-,9-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 322.38 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 165489344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).