propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

C12H20N2O5S — CID 87888826

IUPACpropanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCC(=O)OCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C12H20N2O5S/c1-4-10(15)18-7-19-12(17)14-6-8(20)5-9(14)11(16)13(2)3/h8-9,20H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyHRDLNLIOCJUWQW-IUCAKERBSA-N
MW304.37 g/mol
LogP0.49
Rot. Bonds4

About propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 87888826) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID87888826
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Namepropanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCC(=O)OCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C12H20N2O5S/c1-4-10(15)18-7-19-12(17)14-6-8(20)5-9(14)11(16)13(2)3/h8-9,20H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyHRDLNLIOCJUWQW-IUCAKERBSA-N
XLogP0.49
TPSA76.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 87888826) is propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is CCC(=O)OCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N(C)C.
What is the InChIKey of propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is HRDLNLIOCJUWQW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-4-10(15)18-7-19-12(17)14-6-8(20)5-9(14)11(16)13(2)3/h8-9,20H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87888826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).