3-methylsulfanylpyrrolidine-3-carboxylic acid

C6H11NO2S — CID 68632027

IUPAC3-methylsulfanylpyrrolidine-3-carboxylic acid
SMILESCSC1(C(=O)O)CCNC1
InChIInChI=1S/C6H11NO2S/c1-10-6(5(8)9)2-3-7-4-6/h7H,2-4H2,1H3,(H,8,9)
InChIKeyGPTVVPRBKDPWPQ-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.17
Rot. Bonds2

About 3-methylsulfanylpyrrolidine-3-carboxylic acid

3-methylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 68632027) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-methylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID68632027
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-methylsulfanylpyrrolidine-3-carboxylic acid
SMILESCSC1(C(=O)O)CCNC1
InChIInChI=1S/C6H11NO2S/c1-10-6(5(8)9)2-3-7-4-6/h7H,2-4H2,1H3,(H,8,9)
InChIKeyGPTVVPRBKDPWPQ-UHFFFAOYSA-N
XLogP0.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65131298
(3R)-3-fluoro-N,N-dimethylpyrrolidine-3-carboxamide
CID 129410919
(3S)-3-methyl-3-methylsulfanylpyrrolidine
CID 146248048
3-fluoro-N,N-dimethylpyrrolidine-3-carboxamide;hydrochloride
CID 130643464
3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65130394
1-[(3R)-3-hydroxypyrrolidin-3-yl]ethanone
CID 167202953
3-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 63140661
(3R)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 124593028
3-[(2-methylpropan-2-yl)oxy]pyrrolidine-3-carboxylic acid
CID 115017259
2,2-dimethyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570035
(3R)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647572

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methylsulfanylpyrrolidine-3-carboxylic acid (CID 68632027) is 3-methylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methylsulfanylpyrrolidine-3-carboxylic acid is CSC1(C(=O)O)CCNC1.
What is the InChIKey of 3-methylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is GPTVVPRBKDPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-10-6(5(8)9)2-3-7-4-6/h7H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-methylsulfanylpyrrolidine-3-carboxylic acid?
3-methylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68632027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).