tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C12H16N2O4 — CID 83866825

IUPACtert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C=O)c2C1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)17-11(16)14-5-4-10-8(6-14)9(7-15)13-18-10/h7H,4-6H2,1-3H3
InChIKeyXWPPQNMTVFTUAS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 83866825) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID83866825
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C=O)c2C1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)17-11(16)14-5-4-10-8(6-14)9(7-15)13-18-10/h7H,4-6H2,1-3H3
InChIKeyXWPPQNMTVFTUAS-UHFFFAOYSA-N
XLogP1.78
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methoxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 162360762
5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 165438867
5-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbaldehyde
CID 83863028
tert-butyl 4-formyl-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 153408805
methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 58879203
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
CID 82666899
tert-butyl 3-(methylaminomethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
CID 83866764
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 83866825) is tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(C=O)c2C1.
What is the InChIKey of tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is XWPPQNMTVFTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)17-11(16)14-5-4-10-8(6-14)9(7-15)13-18-10/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 83866825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).