2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid

C13H23NO3S — CID 120696020

IUPAC2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid
SMILESCCCC(C)C1CCCN1C(=O)CSCC(=O)O
InChIInChI=1S/C13H23NO3S/c1-3-5-10(2)11-6-4-7-14(11)12(15)8-18-9-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCYDIBFDNVVUHAG-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid

2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid (PubChem CID 120696020) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid
PubChem CID120696020
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid
SMILESCCCC(C)C1CCCN1C(=O)CSCC(=O)O
InChIInChI=1S/C13H23NO3S/c1-3-5-10(2)11-6-4-7-14(11)12(15)8-18-9-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCYDIBFDNVVUHAG-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid (CID 120696020) is 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid is CCCC(C)C1CCCN1C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid?
The InChIKey is CYDIBFDNVVUHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-5-10(2)11-6-4-7-14(11)12(15)8-18-9-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 120696020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).