tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate

C19H27F3N2O3 — CID 167488165

IUPACtert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(N)(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H27F3N2O3/c1-17(2,3)27-16(26)24-10-8-15(25)18(23,12-24)9-7-13-5-4-6-14(11-13)19(20,21)22/h4-6,11,15,25H,7-10,12,23H2,1-3H3
InChIKeyYODYPXHASTXRPZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 167488165) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
PubChem CID167488165
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(N)(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H27F3N2O3/c1-17(2,3)27-16(26)24-10-8-15(25)18(23,12-24)9-7-13-5-4-6-14(11-13)19(20,21)22/h4-6,11,15,25H,7-10,12,23H2,1-3H3
InChIKeyYODYPXHASTXRPZ-UHFFFAOYSA-N
XLogP3.34
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957252
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
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
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
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate (CID 167488165) is tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C(N)(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is YODYPXHASTXRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-17(2,3)27-16(26)24-10-8-15(25)18(23,12-24)9-7-13-5-4-6-14(11-13)19(20,21)22/h4-6,11,15,25H,7-10,12,23H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167488165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).