3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid

C11H17NO3S — CID 174565199

IUPAC3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=S)C1CCN(C(=O)C(C)C)C1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-6(2)10(13)12-5-4-8(7(3)16)9(12)11(14)15/h6,8-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyZSVIPFDKSVJNCN-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.33
Rot. Bonds3

About 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid

3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 174565199) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID174565199
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=S)C1CCN(C(=O)C(C)C)C1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-6(2)10(13)12-5-4-8(7(3)16)9(12)11(14)15/h6,8-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyZSVIPFDKSVJNCN-UHFFFAOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-bromo-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 141282400
(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 22799644
1-[(2S)-2-amino-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780367
3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 102776307
1-[3-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 130834230
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193302
1-(4-amino-2-methylbutanoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780338
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-(4,7-dimethyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
CID 90295798

Frequently Asked Questions

What is the IUPAC name of 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid (CID 174565199) is 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid is CC(=S)C1CCN(C(=O)C(C)C)C1C(=O)O.
What is the InChIKey of 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZSVIPFDKSVJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-6(2)10(13)12-5-4-8(7(3)16)9(12)11(14)15/h6,8-9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174565199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).