tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one

C13H22N2O4 — CID 174506032

IUPACtert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one
SMILESCC(C)(C)OC=O.O=c1cc(C2CCNCC2)o[nH]1
InChIInChI=1S/C8H12N2O2.C5H10O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6;1-5(2,3)7-4-6/h5-6,9H,1-4H2,(H,10,11);4H,1-3H3
InChIKeyHQGWECWFCXVFKX-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.39
Rot. Bonds2

About tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one

tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one (PubChem CID 174506032) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one.

Molecular Properties

Compound Nametert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one
PubChem CID174506032
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one
SMILESCC(C)(C)OC=O.O=c1cc(C2CCNCC2)o[nH]1
InChIInChI=1S/C8H12N2O2.C5H10O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6;1-5(2,3)7-4-6/h5-6,9H,1-4H2,(H,10,11);4H,1-3H3
InChIKeyHQGWECWFCXVFKX-UHFFFAOYSA-N
XLogP1.39
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;5-piperidin-4-yl-1,2-oxazol-3-one?
The IUPAC name of tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one (CID 174506032) is tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one.
What is the SMILES notation for tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one?
The canonical SMILES for tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one is CC(C)(C)OC=O.O=c1cc(C2CCNCC2)o[nH]1.
What is the InChIKey of tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one?
The InChIKey is HQGWECWFCXVFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C5H10O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6;1-5(2,3)7-4-6/h5-6,9H,1-4H2,(H,10,11);4H,1-3H3.
What are the key properties of tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one?
tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one has a molecular weight of 270.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one is sourced from PubChem (CID 174506032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).