2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid

C9H13NO5S — CID 175475991

IUPAC2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid
SMILESCC(OC(=O)N1CCCC1=O)SCC(=O)O
InChIInChI=1S/C9H13NO5S/c1-6(16-5-8(12)13)15-9(14)10-4-2-3-7(10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyAQMKEMGWRSHTPL-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.91
Rot. Bonds4

About 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid

2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid (PubChem CID 175475991) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid
PubChem CID175475991
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid
SMILESCC(OC(=O)N1CCCC1=O)SCC(=O)O
InChIInChI=1S/C9H13NO5S/c1-6(16-5-8(12)13)15-9(14)10-4-2-3-7(10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyAQMKEMGWRSHTPL-UHFFFAOYSA-N
XLogP0.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid?
The IUPAC name of 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid (CID 175475991) is 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid?
The canonical SMILES for 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid is CC(OC(=O)N1CCCC1=O)SCC(=O)O.
What is the InChIKey of 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid?
The InChIKey is AQMKEMGWRSHTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-6(16-5-8(12)13)15-9(14)10-4-2-3-7(10)11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid?
2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid has a molecular weight of 247.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxopyrrolidine-1-carbonyl)oxyethylsulfanyl]acetic acid is sourced from PubChem (CID 175475991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).