tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C18H23F2N3O4 — CID 155255195

IUPACtert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)N3CC(F)(F)CC34CC4)c2C1
InChIInChI=1S/C18H23F2N3O4/c1-16(2,3)26-15(25)22-7-4-12-11(8-22)13(21-27-12)14(24)23-10-18(19,20)9-17(23)5-6-17/h4-10H2,1-3H3
InChIKeyXSILWIFVIPCWCT-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155255195) has the molecular formula C18H23F2N3O4 and a molecular weight of 383.40 g/mol. Its IUPAC name is tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155255195
Molecular FormulaC18H23F2N3O4
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Nametert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)N3CC(F)(F)CC34CC4)c2C1
InChIInChI=1S/C18H23F2N3O4/c1-16(2,3)26-15(25)22-7-4-12-11(8-22)13(21-27-12)14(24)23-10-18(19,20)9-17(23)5-6-17/h4-10H2,1-3H3
InChIKeyXSILWIFVIPCWCT-UHFFFAOYSA-N
XLogP2.98
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 155255195) is tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(C(=O)N3CC(F)(F)CC34CC4)c2C1.
What is the InChIKey of tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is XSILWIFVIPCWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O4/c1-16(2,3)26-15(25)22-7-4-12-11(8-22)13(21-27-12)14(24)23-10-18(19,20)9-17(23)5-6-17/h4-10H2,1-3H3.
What are the key properties of tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6,6-difluoro-4-azaspiro[2.4]heptane-4-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155255195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).