tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C17H25N3O3 — CID 135237315

IUPACtert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C=O)cn1)C2
InChIInChI=1S/C17H25N3O3/c1-16(2,3)23-15(22)19-6-4-17(5-7-19)8-14(9-17)20-11-13(12-21)10-18-20/h10-12,14H,4-9H2,1-3H3
InChIKeyDZEIMTICJFCERF-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237315) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237315
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C=O)cn1)C2
InChIInChI=1S/C17H25N3O3/c1-16(2,3)23-15(22)19-6-4-17(5-7-19)8-14(9-17)20-11-13(12-21)10-18-20/h10-12,14H,4-9H2,1-3H3
InChIKeyDZEIMTICJFCERF-UHFFFAOYSA-N
XLogP3.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.05
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

CID 137533220
CID 137533220
CID 86810415
CID 86810415
CID 105509268
CID 105509268
CID 110197966
CID 110197966
CID 135237360
CID 135237360
CID 135251235
CID 135251235
CID 155194465
CID 155194465
CID 155469899
CID 155469899
CID 155673251
CID 155673251
CID 157743339
CID 157743339
CID 157743342
CID 157743342
CID 45926154
CID 45926154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237315) is tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C=O)cn1)C2.
What is the InChIKey of tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is DZEIMTICJFCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-16(2,3)23-15(22)19-6-4-17(5-7-19)8-14(9-17)20-11-13(12-21)10-18-20/h10-12,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135237315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).