methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate

C9H13NO4S — CID 131712511

IUPACmethyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1C(=O)CCS
InChIInChI=1S/C9H13NO4S/c1-14-9(13)7-4-6(11)5-10(7)8(12)2-3-15/h7,15H,2-5H2,1H3/t7-/m0/s1
InChIKeyIGIUMEWZFRCOGJ-ZETCQYMHSA-N
MW231.27 g/mol
LogP-0.35
Rot. Bonds3

About methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate

methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 131712511) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID131712511
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Namemethyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1C(=O)CCS
InChIInChI=1S/C9H13NO4S/c1-14-9(13)7-4-6(11)5-10(7)8(12)2-3-15/h7,15H,2-5H2,1H3/t7-/m0/s1
InChIKeyIGIUMEWZFRCOGJ-ZETCQYMHSA-N
XLogP-0.35
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-(methylamino)acetyl]-4-oxopyrrolidine-2-carboxamide
CID 143329837
methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 123787347
(5S)-5-acetyl-1-propanoylpyrrolidin-3-one
CID 142269087
(2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 12773673
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate
CID 123805842
methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate
CID 91275399
methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate
CID 67547695
(2S)-4-oxo-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 57127150
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate (CID 131712511) is methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(=O)CN1C(=O)CCS.
What is the InChIKey of methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is IGIUMEWZFRCOGJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-14-9(13)7-4-6(11)5-10(7)8(12)2-3-15/h7,15H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate?
methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 231.27 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 131712511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).