ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate

C9H15NO3S — CID 24952897

IUPACethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](S)CN1C(C)=O
InChIInChI=1S/C9H15NO3S/c1-3-13-9(12)8-4-7(14)5-10(8)6(2)11/h7-8,14H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyDZUPHXJIOCBOAR-YUMQZZPRSA-N
MW217.29 g/mol
LogP0.47
Rot. Bonds2

About ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate

ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate (PubChem CID 24952897) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate
PubChem CID24952897
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Nameethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](S)CN1C(C)=O
InChIInChI=1S/C9H15NO3S/c1-3-13-9(12)8-4-7(14)5-10(8)6(2)11/h7-8,14H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyDZUPHXJIOCBOAR-YUMQZZPRSA-N
XLogP0.47
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,4S)-1-acetyl-4-(2-hydroxyethyl)piperidine-2-carboxylate
CID 54403674
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-amino-1-methylpyrrolidine-2-carboxylate
CID 20763173
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
CID 2851731
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 87888826
ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride
CID 155895432

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate (CID 24952897) is ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](S)CN1C(C)=O.
What is the InChIKey of ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate?
The InChIKey is DZUPHXJIOCBOAR-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-13-9(12)8-4-7(14)5-10(8)6(2)11/h7-8,14H,3-5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate?
ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate has a molecular weight of 217.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 24952897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).