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

C7H14ClNO2S — CID 14036226

IUPACmethyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](SC)CN1.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-10-7(9)6-3-5(11-2)4-8-6;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1
InChIKeyVWAIFUOQWVBJJX-IBTYICNHSA-N
MW211.71 g/mol
LogP0.67
Rot. Bonds2

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

methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride (PubChem CID 14036226) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
PubChem CID14036226
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Namemethyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](SC)CN1.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-10-7(9)6-3-5(11-2)4-8-6;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1
InChIKeyVWAIFUOQWVBJJX-IBTYICNHSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
CID 10686952
4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 13419864
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 171397509
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride (CID 14036226) is methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](SC)CN1.Cl.
What is the InChIKey of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is VWAIFUOQWVBJJX-IBTYICNHSA-N. The full InChI is InChI=1S/C7H13NO2S.ClH/c1-10-7(9)6-3-5(11-2)4-8-6;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 211.71 g/mol, XLogP of 0.67, 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;hydrochloride is sourced from PubChem (CID 14036226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).