2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid

C10H16N2O4S — CID 112685367

IUPAC2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)C1CCCN1C(=O)CSCC(=O)O
InChIInChI=1S/C10H16N2O4S/c1-11-10(16)7-3-2-4-12(7)8(13)5-17-6-9(14)15/h7H,2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeyGAROELSJIMOFKV-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.46
Rot. Bonds5

About 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 112685367) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID112685367
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)C1CCCN1C(=O)CSCC(=O)O
InChIInChI=1S/C10H16N2O4S/c1-11-10(16)7-3-2-4-12(7)8(13)5-17-6-9(14)15/h7H,2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeyGAROELSJIMOFKV-UHFFFAOYSA-N
XLogP-0.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62229916
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-[2-(cyclopentylamino)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 60952576
(2R)-1-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 78922595
1-(5-chloropentanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60949379
1-(3-aminobutanoyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119736640
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624
1-(7-aminoheptanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953275
N-methyl-1-[2-[1-(methylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxamide
CID 65242353
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
2-methyl-4-[2-(methylcarbamoyl)piperidin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid
CID 60948393

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 112685367) is 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid is CNC(=O)C1CCCN1C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GAROELSJIMOFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-11-10(16)7-3-2-4-12(7)8(13)5-17-6-9(14)15/h7H,2-6H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 260.31 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112685367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).