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

C18H29N3O3 — CID 135252242

IUPACtert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1cnn(CC2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C18H29N3O3/c1-14-10-19-21(11-14)12-15-9-18(23-13-15)5-7-20(8-6-18)16(22)24-17(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeySUZLLDCDTILOLF-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.00
Rot. Bonds2

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

tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135252242) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135252242
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1cnn(CC2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C18H29N3O3/c1-14-10-19-21(11-14)12-15-9-18(23-13-15)5-7-20(8-6-18)16(22)24-17(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeySUZLLDCDTILOLF-UHFFFAOYSA-N
XLogP3.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135252242) is tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is Cc1cnn(CC2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1.
What is the InChIKey of tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is SUZLLDCDTILOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-10-19-21(11-14)12-15-9-18(23-13-15)5-7-20(8-6-18)16(22)24-17(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.00, 2 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)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135252242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).