methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate

C8H11NO3S — CID 18713607

IUPACmethyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C(=S)CCN1C(C)=O
InChIInChI=1S/C8H11NO3S/c1-5(10)9-4-3-6(13)7(9)8(11)12-2/h7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyHSRRVMIVDBTHLL-ZETCQYMHSA-N
MW201.25 g/mol
LogP0.15
Rot. Bonds1

About methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate

methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 18713607) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID18713607
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namemethyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C(=S)CCN1C(C)=O
InChIInChI=1S/C8H11NO3S/c1-5(10)9-4-3-6(13)7(9)8(11)12-2/h7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyHSRRVMIVDBTHLL-ZETCQYMHSA-N
XLogP0.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-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

methyl 1-acetyl-3-oxopiperidine-2-carboxylate
CID 82397953
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
methyl (2R,3R)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153577
methyl (2R,3S)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153578
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
CID 45086476
dimethyl (2S,3S,4S)-1-acetyl-4-trimethylsilylpiperidine-2,3-dicarboxylate
CID 101092452
1-acetyl-2-methylpyrrolidin-3-one
CID 91618567
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
(2S)-1-acetyl-2-methoxycarbonylpiperidine-3-carboxylic acid
CID 58298372
(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
CID 22868577
methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate
CID 54442436

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate (CID 18713607) is methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate is COC(=O)[C@@H]1C(=S)CCN1C(C)=O.
What is the InChIKey of methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is HSRRVMIVDBTHLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5(10)9-4-3-6(13)7(9)8(11)12-2/h7H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate?
methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 18713607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).