tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine

C21H33F3N4O4 — CID 171557811

IUPACtert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(O)C(O)C2)CC1.Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H28N2O4.C6H5F3N2/c1-15(2,3)21-14(20)16-7-4-11(5-8-16)17-9-6-12(18)13(19)10-17;7-6(8,9)4-2-1-3-5(10)11-4/h11-13,18-19H,4-10H2,1-3H3;1-3H,(H2,10,11)
InChIKeyVGSLGQMORNCSEM-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine

tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine (PubChem CID 171557811) has the molecular formula C21H33F3N4O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine
PubChem CID171557811
Molecular FormulaC21H33F3N4O4
Molecular Weight462.51 g/mol
Exact Mass462.25
IUPAC Nametert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(O)C(O)C2)CC1.Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H28N2O4.C6H5F3N2/c1-15(2,3)21-14(20)16-7-4-11(5-8-16)17-9-6-12(18)13(19)10-17;7-6(8,9)4-2-1-3-5(10)11-4/h11-13,18-19H,4-10H2,1-3H3;1-3H,(H2,10,11)
InChIKeyVGSLGQMORNCSEM-UHFFFAOYSA-N
XLogP2.50
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[1-[6-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 71522477
4-[[(2S)-4-propan-2-ylmorpholin-2-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 57656888
Tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286506
(2R,3R,4R,5S)-2-methyl-1-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286509
(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155302753
1-[[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157038916
1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039076
tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butylcarbamoyl]pyrrolidine-1-carboxylate
CID 164916907
(3R,5S)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834205
(3R,4R)-1-[[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4-diol
CID 166834244
(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine (CID 171557811) is tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine is CC(C)(C)OC(=O)N1CCC(N2CCC(O)C(O)C2)CC1.Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VGSLGQMORNCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4.C6H5F3N2/c1-15(2,3)21-14(20)16-7-4-11(5-8-16)17-9-6-12(18)13(19)10-17;7-6(8,9)4-2-1-3-5(10)11-4/h11-13,18-19H,4-10H2,1-3H3;1-3H,(H2,10,11).
What are the key properties of tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine?
tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 462.51 g/mol, XLogP of 2.50, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dihydroxypiperidin-1-yl)piperidine-1-carboxylate;6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171557811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).