4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C10H17NO4S — CID 115923907

IUPAC4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)C(C)SC)C1
InChIInChI=1S/C10H17NO4S/c1-6(16-3)9(12)11-5-7(15-2)4-8(11)10(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyUITQZJLPMSLAAZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.44
Rot. Bonds4

About 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 115923907) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID115923907
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)C(C)SC)C1
InChIInChI=1S/C10H17NO4S/c1-6(16-3)9(12)11-5-7(15-2)4-8(11)10(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyUITQZJLPMSLAAZ-UHFFFAOYSA-N
XLogP0.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61159404
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822683
1-[(2S)-2-aminopentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107569128
(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 22819396
1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61159250
4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211300
(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54204753
(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 53487433
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377
1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 24706741
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 115923907) is 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)C(C)SC)C1.
What is the InChIKey of 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UITQZJLPMSLAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(16-3)9(12)11-5-7(15-2)4-8(11)10(13)14/h6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115923907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).