3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C21H26F3N5O2 — CID 91909030

IUPAC3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N5O2/c1-19(2,3)29-17(25-26-27-29)16-12-20(7-9-31-10-8-20)18(30)28(16)13-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,16H,7-10,12-13H2,1-3H3
InChIKeyYJHRWUMWPQGSPY-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.72
Rot. Bonds3

About 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91909030) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91909030
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N5O2/c1-19(2,3)29-17(25-26-27-29)16-12-20(7-9-31-10-8-20)18(30)28(16)13-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,16H,7-10,12-13H2,1-3H3
InChIKeyYJHRWUMWPQGSPY-UHFFFAOYSA-N
XLogP3.72
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909014
5-(1-Benzyltetrazol-5-yl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 53300753
2-[(4-Fluorophenyl)methyl]-3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91908993
2-[(3-Fluorophenyl)methyl]-3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91908998
2-[(3,5-Difluorophenyl)methyl]-3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909003
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909011
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2-chloro-4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909016
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909022
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909028
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2,4-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909029
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-{[4-(trifluoromethyl)phenyl]methyl}-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909031
3-[1-(2-Methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-2-{[4-(trifluoromethyl)phenyl]methyl}-8-oxa-2-azaspiro[4.5]decan-1-one
CID 124072829

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91909030) is 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is YJHRWUMWPQGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-19(2,3)29-17(25-26-27-29)16-12-20(7-9-31-10-8-20)18(30)28(16)13-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,16H,7-10,12-13H2,1-3H3.
What are the key properties of 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 437.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyltetrazol-5-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91909030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).