methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate

C7H13NO2S — CID 14036227

IUPACmethyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SC)CN1
InChIInChI=1S/C7H13NO2S/c1-10-7(9)6-3-5(11-2)4-8-6/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyXXYXGWVHQVVZJR-RITPCOANSA-N
MW175.25 g/mol
LogP0.25
Rot. Bonds2

About methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate (PubChem CID 14036227) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
PubChem CID14036227
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namemethyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SC)CN1
InChIInChI=1S/C7H13NO2S/c1-10-7(9)6-3-5(11-2)4-8-6/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyXXYXGWVHQVVZJR-RITPCOANSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,4R)-4-methylsulfanylpyrrolidine-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 (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
CID 14036226
methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
CID 10686952
4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 13419864
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate (CID 14036227) is methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](SC)CN1.
What is the InChIKey of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is XXYXGWVHQVVZJR-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-10-7(9)6-3-5(11-2)4-8-6/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 175.25 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14036227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).