1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate

C12H21NO4S — CID 150368389

IUPAC1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-5-16-10(14)8-6-7-9(18)13(8)11(15)17-12(2,3)4/h8-9,18H,5-7H2,1-4H3
InChIKeyGXEXXVSURCRKNV-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.20
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 150368389) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID150368389
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-5-16-10(14)8-6-7-9(18)13(8)11(15)17-12(2,3)4/h8-9,18H,5-7H2,1-4H3
InChIKeyGXEXXVSURCRKNV-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.20
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-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 169198789

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate (CID 150368389) is 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate is CCOC(=O)C1CCC(S)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GXEXXVSURCRKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-5-16-10(14)8-6-7-9(18)13(8)11(15)17-12(2,3)4/h8-9,18H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 275.37 g/mol, XLogP of 2.20, 2 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-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 150368389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).