[(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate

C6H7NO3 — CID 11194386

IUPAC[(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)N1
InChIInChI=1S/C6H7NO3/c1-4(8)10-6-3-2-5(9)7-6/h2-3,6H,1H3,(H,7,9)/t6-/m0/s1
InChIKeyTWMZVXALUSOBCB-LURJTMIESA-N
MW141.13 g/mol
LogP-0.44
Rot. Bonds1

About [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate

[(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate (PubChem CID 11194386) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate
PubChem CID11194386
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name[(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)N1
InChIInChI=1S/C6H7NO3/c1-4(8)10-6-3-2-5(9)7-6/h2-3,6H,1H3,(H,7,9)/t6-/m0/s1
InChIKeyTWMZVXALUSOBCB-LURJTMIESA-N
XLogP-0.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate?
The IUPAC name of [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate (CID 11194386) is [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate.
What is the SMILES notation for [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate?
The canonical SMILES for [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate is CC(=O)O[C@H]1C=CC(=O)N1.
What is the InChIKey of [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate?
The InChIKey is TWMZVXALUSOBCB-LURJTMIESA-N. The full InChI is InChI=1S/C6H7NO3/c1-4(8)10-6-3-2-5(9)7-6/h2-3,6H,1H3,(H,7,9)/t6-/m0/s1.
What are the key properties of [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate?
[(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate has a molecular weight of 141.13 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-1,2-dihydropyrrol-2-yl] acetate is sourced from PubChem (CID 11194386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).