tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate

C27H38F4N4O5 — CID 176759356

IUPACtert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCC1(F)CC(c2nc(C3(C(F)(F)F)CCN(C(=O)[C@@H]4C[C@@H](O)C5(CCC5)CN4C(=O)OC(C)(C)C)CC3)no2)C1
InChIInChI=1S/C27H38F4N4O5/c1-23(2,3)39-22(38)35-15-25(6-5-7-25)18(36)12-17(35)20(37)34-10-8-26(9-11-34,27(29,30)31)21-32-19(40-33-21)16-13-24(4,28)14-16/h16-18,36H,5-15H2,1-4H3/t16?,17-,18+,24?/m0/s1
InChIKeyKOPGMNUTNUZBPQ-LDMCVSKHSA-N
MW574.62 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate

tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate (PubChem CID 176759356) has the molecular formula C27H38F4N4O5 and a molecular weight of 574.62 g/mol. Its IUPAC name is tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate
PubChem CID176759356
Molecular FormulaC27H38F4N4O5
Molecular Weight574.62 g/mol
Exact Mass574.28
IUPAC Nametert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCC1(F)CC(c2nc(C3(C(F)(F)F)CCN(C(=O)[C@@H]4C[C@@H](O)C5(CCC5)CN4C(=O)OC(C)(C)C)CC3)no2)C1
InChIInChI=1S/C27H38F4N4O5/c1-23(2,3)39-22(38)35-15-25(6-5-7-25)18(36)12-17(35)20(37)34-10-8-26(9-11-34,27(29,30)31)21-32-19(40-33-21)16-13-24(4,28)14-16/h16-18,36H,5-15H2,1-4H3/t16?,17-,18+,24?/m0/s1
InChIKeyKOPGMNUTNUZBPQ-LDMCVSKHSA-N
XLogP4.64
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate
CID 176759243
tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
CID 176759536
[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
CID 176759518
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250569
tert-butyl 6-hydroxy-2-azaspiro[4.5]decane-2-carboxylate
CID 135395733
[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone
CID 176759323
tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 117073543
tert-butyl N-[1-[5-(1-methyl-2-oxopiperidin-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate
CID 166235881
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate?
The IUPAC name of tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate (CID 176759356) is tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate?
The canonical SMILES for tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate is CC1(F)CC(c2nc(C3(C(F)(F)F)CCN(C(=O)[C@@H]4C[C@@H](O)C5(CCC5)CN4C(=O)OC(C)(C)C)CC3)no2)C1.
What is the InChIKey of tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate?
The InChIKey is KOPGMNUTNUZBPQ-LDMCVSKHSA-N. The full InChI is InChI=1S/C27H38F4N4O5/c1-23(2,3)39-22(38)35-15-25(6-5-7-25)18(36)12-17(35)20(37)34-10-8-26(9-11-34,27(29,30)31)21-32-19(40-33-21)16-13-24(4,28)14-16/h16-18,36H,5-15H2,1-4H3/t16?,17-,18+,24?/m0/s1.
What are the key properties of tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate?
tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate has a molecular weight of 574.62 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate is sourced from PubChem (CID 176759356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).