tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one

C9H15NO4 — CID 174713800

IUPACtert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCC(C)(C)OC=O.O=C1C=C(O)CN1
InChIInChI=1S/C5H10O2.C4H5NO2/c1-5(2,3)7-4-6;6-3-1-4(7)5-2-3/h4H,1-3H3;1,6H,2H2,(H,5,7)
InChIKeyGVEHMPPATFKTFI-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.52
Rot. Bonds1

About tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one

tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 174713800) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Nametert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID174713800
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCC(C)(C)OC=O.O=C1C=C(O)CN1
InChIInChI=1S/C5H10O2.C4H5NO2/c1-5(2,3)7-4-6;6-3-1-4(7)5-2-3/h4H,1-3H3;1,6H,2H2,(H,5,7)
InChIKeyGVEHMPPATFKTFI-UHFFFAOYSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one (CID 174713800) is tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one is CC(C)(C)OC=O.O=C1C=C(O)CN1.
What is the InChIKey of tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is GVEHMPPATFKTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H5NO2/c1-5(2,3)7-4-6;6-3-1-4(7)5-2-3/h4H,1-3H3;1,6H,2H2,(H,5,7).
What are the key properties of tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one?
tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 201.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 174713800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).