2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid

C12H16N2O3S — CID 104569593

IUPAC2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C12H16N2O3S/c15-11(7-18-8-12(16)17)14-6-2-4-10(14)9-3-1-5-13-9/h1,3,5,10,13H,2,4,6-8H2,(H,16,17)
InChIKeyLDDRIXRWIYUZPN-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid (PubChem CID 104569593) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
PubChem CID104569593
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C12H16N2O3S/c15-11(7-18-8-12(16)17)14-6-2-4-10(14)9-3-1-5-13-9/h1,3,5,10,13H,2,4,6-8H2,(H,16,17)
InChIKeyLDDRIXRWIYUZPN-UHFFFAOYSA-N
XLogP1.50
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 79203455
5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 107909521
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
2-(2-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 61108059
2-cyclopent-2-en-1-yl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 47028445
1-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
CID 56812241
3-(3-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 80694740
4-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 94787896
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 71939033
2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid (CID 104569593) is 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCC1c1ccc[nH]1.
What is the InChIKey of 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is LDDRIXRWIYUZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(7-18-8-12(16)17)14-6-2-4-10(14)9-3-1-5-13-9/h1,3,5,10,13H,2,4,6-8H2,(H,16,17).
What are the key properties of 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 268.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).