tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

C27H29F3N6O4 — CID 70228740

IUPACtert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)nc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1
InChIInChI=1S/C27H29F3N6O4/c1-25(2,3)40-24(37)35-14-8-13-26(22(35)17-9-6-5-7-10-17)15-18(16-39-26)21-19(38-4)11-12-20(31-21)36-23(27(28,29)30)32-33-34-36/h5-7,9-12,15,22H,8,13-14,16H2,1-4H3/t22-,26+/m0/s1
InChIKeyYGGDWPDGTACFHF-BKMJKUGQSA-N
MW558.56 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (PubChem CID 70228740) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
PubChem CID70228740
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC Nametert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)nc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1
InChIInChI=1S/C27H29F3N6O4/c1-25(2,3)40-24(37)35-14-8-13-26(22(35)17-9-6-5-7-10-17)15-18(16-39-26)21-19(38-4)11-12-20(31-21)36-23(27(28,29)30)32-33-34-36/h5-7,9-12,15,22H,8,13-14,16H2,1-4H3/t22-,26+/m0/s1
InChIKeyYGGDWPDGTACFHF-BKMJKUGQSA-N
XLogP5.01
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11141410, Example 92
CID 129248991
3-[3-Methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
CID 44214726
(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 20651452
tert-Butyl 4-(6-((2-fluoro-4-(1H-tetrazol-1-yl)phenoxy)methyl)pyridin-2-yl)piperidine-1-carboxylate
CID 44612244
tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 56959976
(6-Methyl-3-pyridinyl) 4-[3-(4-fluorophenyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 58270794
(1-Methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58378350
(S)-Phenethyl-{1-[6-(3-trifluoromethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-pyridin-2-yl]-ethyl}-carbamic acid tert-butyl ester
CID 58967064
(3R,4R)-tert-Butyl-3-((6-(benzyl(tert-butoxycarbonyl)amino)-4-methylpyridin-2-yl)methyl)-4-(2-(tert-butoxycarbonyl(2-(3-fluorophenoxy)ethyl)amino)ethoxy)pyrrolidine-1-carboxylate
CID 68573765
tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridin-2-yl]ethyl]carbamate
CID 69475586
tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]pyridin-2-yl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
CID 70228767
(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine
CID 90934824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The IUPAC name of tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (CID 70228740) is tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The canonical SMILES for tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is COc1ccc(-n2nnnc2C(F)(F)F)nc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1.
What is the InChIKey of tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The InChIKey is YGGDWPDGTACFHF-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-25(2,3)40-24(37)35-14-8-13-26(22(35)17-9-6-5-7-10-17)15-18(16-39-26)21-19(38-4)11-12-20(31-21)36-23(27(28,29)30)32-33-34-36/h5-7,9-12,15,22H,8,13-14,16H2,1-4H3/t22-,26+/m0/s1.
What are the key properties of tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,10S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is sourced from PubChem (CID 70228740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).