tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H25N3O4 — CID 139462895

IUPACtert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C=O)cn1)CO2
InChIInChI=1S/C17H25N3O4/c1-16(2,3)24-15(22)19-6-4-17(5-7-19)8-14(12-23-17)20-10-13(11-21)9-18-20/h9-11,14H,4-8,12H2,1-3H3
InChIKeyFKTYOEKDZHTCDQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 139462895) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID139462895
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C=O)cn1)CO2
InChIInChI=1S/C17H25N3O4/c1-16(2,3)24-15(22)19-6-4-17(5-7-19)8-14(12-23-17)20-10-13(11-21)9-18-20/h9-11,14H,4-8,12H2,1-3H3
InChIKeyFKTYOEKDZHTCDQ-UHFFFAOYSA-N
XLogP2.43
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 139462895) is tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C=O)cn1)CO2.
What is the InChIKey of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is FKTYOEKDZHTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-16(2,3)24-15(22)19-6-4-17(5-7-19)8-14(12-23-17)20-10-13(11-21)9-18-20/h9-11,14H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139462895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).