methyl 4-methylsulfanylpyrrolidine-2-carboxylate

C7H13NO2S — CID 14036223

IUPACmethyl 4-methylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(SC)CN1
InChIInChI=1S/C7H13NO2S/c1-10-7(9)6-3-5(11-2)4-8-6/h5-6,8H,3-4H2,1-2H3
InChIKeyXXYXGWVHQVVZJR-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.25
Rot. Bonds2

About methyl 4-methylsulfanylpyrrolidine-2-carboxylate

methyl 4-methylsulfanylpyrrolidine-2-carboxylate (PubChem CID 14036223) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl 4-methylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanylpyrrolidine-2-carboxylate
PubChem CID14036223
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namemethyl 4-methylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(SC)CN1
InChIInChI=1S/C7H13NO2S/c1-10-7(9)6-3-5(11-2)4-8-6/h5-6,8H,3-4H2,1-2H3
InChIKeyXXYXGWVHQVVZJR-UHFFFAOYSA-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

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Related Compounds

Methyl DL-prolinate
CID 94239
Methyl D-prolinate
CID 853476
Methyl L-prolinate
CID 853477
methyl L-prolinate hydrochloride
CID 2733200
Methyl D-prolinate hydrochloride
CID 44629857
Ethyl 5-thioxo-L-prolinate
CID 11355773
Methyl DL-prolinate hydrochloride
CID 12223519
methyl (2S,4R)-4-(methylsulfanyl)pyrrolidine-2-carboxylate hydrochloride
CID 14036226
methyl (2S,4R)-4-methanesulfonylpyrrolidine-2-carboxylate hydrochloride
CID 145874554
methyl (2S)-pyrrolidin-1-ium-2-carboxylate
CID 6950543
methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrochloride
CID 13274673
[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 53744586

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-methylsulfanylpyrrolidine-2-carboxylate (CID 14036223) is methyl 4-methylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-methylsulfanylpyrrolidine-2-carboxylate is COC(=O)C1CC(SC)CN1.
What is the InChIKey of methyl 4-methylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is XXYXGWVHQVVZJR-UHFFFAOYSA-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.
What are the key properties of methyl 4-methylsulfanylpyrrolidine-2-carboxylate?
methyl 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 4-methylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14036223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).