1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate

C11H19NO4S — CID 150937032

IUPAC1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(S)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(14)12-7-5-6-11(12,17)8(13)15-4/h17H,5-7H2,1-4H3
InChIKeyLHFYYRIUIQJMLU-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.82
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 150937032) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID150937032
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(S)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(14)12-7-5-6-11(12,17)8(13)15-4/h17H,5-7H2,1-4H3
InChIKeyLHFYYRIUIQJMLU-UHFFFAOYSA-N
XLogP1.82
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
CID 102530085
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate (CID 150937032) is 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)C1(S)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LHFYYRIUIQJMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-10(2,3)16-9(14)12-7-5-6-11(12,17)8(13)15-4/h17H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 261.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 150937032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).