tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C18H27N3O4 — CID 135237397

IUPACtert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(n3cc(C=O)cn3)CO2)CC1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(23)20-8-6-18(7-9-20)5-4-15(13-24-18)21-11-14(12-22)10-19-21/h10-12,15H,4-9,13H2,1-3H3
InChIKeyDRPLCLSQXGEMNN-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 135237397) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID135237397
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(n3cc(C=O)cn3)CO2)CC1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(23)20-8-6-18(7-9-20)5-4-15(13-24-18)21-11-14(12-22)10-19-21/h10-12,15H,4-9,13H2,1-3H3
InChIKeyDRPLCLSQXGEMNN-UHFFFAOYSA-N
XLogP2.82
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 135237391
[(2R)-1,1,1-trifluorobutan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 162608577
(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70753146
Tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237315
Tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 139462895
Tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 139535518
(1-Ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 141277127
Tert-butyl 4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 152139136
tert-butyl (4S)-4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 152139137
Tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155194607
tert-butyl (4R)-4-(4-formylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 155469930
Tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 163735915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 135237397) is tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(n3cc(C=O)cn3)CO2)CC1.
What is the InChIKey of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is DRPLCLSQXGEMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)25-16(23)20-8-6-18(7-9-20)5-4-15(13-24-18)21-11-14(12-22)10-19-21/h10-12,15H,4-9,13H2,1-3H3.
What are the key properties of tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3-(4-formylpyrazol-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.82, 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-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135237397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).