1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate

C13H21NO5S — CID 87803752

IUPAC1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CC(SC(C)=O)CC1C(=O)OC
InChIInChI=1S/C13H21NO5S/c1-4-5-6-19-13(17)14-8-10(20-9(2)15)7-11(14)12(16)18-3/h10-11H,4-8H2,1-3H3
InChIKeyYUPNIPTXFFEQIG-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.82
Rot. Bonds5

About 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate

1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 87803752) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID87803752
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CC(SC(C)=O)CC1C(=O)OC
InChIInChI=1S/C13H21NO5S/c1-4-5-6-19-13(17)14-8-10(20-9(2)15)7-11(14)12(16)18-3/h10-11H,4-8H2,1-3H3
InChIKeyYUPNIPTXFFEQIG-UHFFFAOYSA-N
XLogP1.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
4-O-butyl 3-O-methyl morpholine-3,4-dicarboxylate
CID 118540303
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
CID 126673748
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175884225
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 67068549
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate (CID 87803752) is 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate is CCCCOC(=O)N1CC(SC(C)=O)CC1C(=O)OC.
What is the InChIKey of 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YUPNIPTXFFEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-4-5-6-19-13(17)14-8-10(20-9(2)15)7-11(14)12(16)18-3/h10-11H,4-8H2,1-3H3.
What are the key properties of 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 303.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 87803752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).