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

C17H27N3O3 — CID 163735915

IUPACtert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1cnn(C2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C17H27N3O3/c1-13-10-18-20(11-13)14-9-17(22-12-14)5-7-19(8-6-17)15(21)23-16(2,3)4/h10-11,14H,5-9,12H2,1-4H3
InChIKeyLDOFYUVUVJZFEF-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.92
Rot. Bonds1

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

tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 163735915) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID163735915
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1cnn(C2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C17H27N3O3/c1-13-10-18-20(11-13)14-9-17(22-12-14)5-7-19(8-6-17)15(21)23-16(2,3)4/h10-11,14H,5-9,12H2,1-4H3
InChIKeyLDOFYUVUVJZFEF-UHFFFAOYSA-N
XLogP2.92
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-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-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 163735915) is tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is Cc1cnn(C2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1.
What is the InChIKey of tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is LDOFYUVUVJZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-10-18-20(11-13)14-9-17(22-12-14)5-7-19(8-6-17)15(21)23-16(2,3)4/h10-11,14H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 163735915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).