3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid

C13H21NO3S — CID 102775342

IUPAC3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CC2CCSCC2)C1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-9-2-5-14(12(9)13(16)17)11(15)8-10-3-6-18-7-4-10/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyHLFBDRQXGCJNOM-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.84
Rot. Bonds3

About 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 102775342) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID102775342
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CC2CCSCC2)C1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-9-2-5-14(12(9)13(16)17)11(15)8-10-3-6-18-7-4-10/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyHLFBDRQXGCJNOM-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid
CID 102775329
1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone
CID 83135547
1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775466
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone
CID 83137149
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
CID 83137766
3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 102780415
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
CID 83138227
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
3-methyl-1-(2-methylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 102775893
1-[2-(1-aminocyclohexyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107068866

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 102775342) is 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)CC2CCSCC2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HLFBDRQXGCJNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9-2-5-14(12(9)13(16)17)11(15)8-10-3-6-18-7-4-10/h9-10,12H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).