tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate

C22H30F3NO3 — CID 110157009

IUPACtert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2O[C@](C)(Cc3cccc(C(F)(F)F)c3)CC[C@H]2C1
InChIInChI=1S/C22H30F3NO3/c1-20(2,3)29-19(27)26-11-9-18-16(14-26)8-10-21(4,28-18)13-15-6-5-7-17(12-15)22(23,24)25/h5-7,12,16,18H,8-11,13-14H2,1-4H3/t16-,18+,21-/m0/s1
InChIKeyGRFDYOROLQNRNO-CDXJDZJCSA-N
MW413.48 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate

tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate (PubChem CID 110157009) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate
PubChem CID110157009
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Nametert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2O[C@](C)(Cc3cccc(C(F)(F)F)c3)CC[C@H]2C1
InChIInChI=1S/C22H30F3NO3/c1-20(2,3)29-19(27)26-11-9-18-16(14-26)8-10-21(4,28-18)13-15-6-5-7-17(12-15)22(23,24)25/h5-7,12,16,18H,8-11,13-14H2,1-4H3/t16-,18+,21-/m0/s1
InChIKeyGRFDYOROLQNRNO-CDXJDZJCSA-N
XLogP5.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-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

tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
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tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 167488165
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957252
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate (CID 110157009) is tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2O[C@](C)(Cc3cccc(C(F)(F)F)c3)CC[C@H]2C1.
What is the InChIKey of tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate?
The InChIKey is GRFDYOROLQNRNO-CDXJDZJCSA-N. The full InChI is InChI=1S/C22H30F3NO3/c1-20(2,3)29-19(27)26-11-9-18-16(14-26)8-10-21(4,28-18)13-15-6-5-7-17(12-15)22(23,24)25/h5-7,12,16,18H,8-11,13-14H2,1-4H3/t16-,18+,21-/m0/s1.
What are the key properties of tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate?
tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4aS,8aR)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 110157009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).