tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate

C22H30F3N3O5 — CID 177304074

IUPACtert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
SMILESC[C@H]1CC(=O)C(C(=O)OC(C)(C)C)[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C22H30F3N3O5/c1-12-6-16(29)17(19(30)33-20(2,3)4)15(27-12)9-32-13-7-14(22(23,24)25)18(26-8-13)28-10-21(5,31)11-28/h7-8,12,15,17,27,31H,6,9-11H2,1-5H3/t12-,15+,17?/m0/s1
InChIKeyFIINPLXAGOQTAB-AJAMINHISA-N
MW473.49 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate

tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate (PubChem CID 177304074) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
PubChem CID177304074
Molecular FormulaC22H30F3N3O5
Molecular Weight473.49 g/mol
Exact Mass473.21
IUPAC Nametert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
SMILESC[C@H]1CC(=O)C(C(=O)OC(C)(C)C)[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C22H30F3N3O5/c1-12-6-16(29)17(19(30)33-20(2,3)4)15(27-12)9-32-13-7-14(22(23,24)25)18(26-8-13)28-10-21(5,31)11-28/h7-8,12,15,17,27,31H,6,9-11H2,1-5H3/t12-,15+,17?/m0/s1
InChIKeyFIINPLXAGOQTAB-AJAMINHISA-N
XLogP2.33
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-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

(9R,13R)-5-(cyclopropylmethoxy)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
CID 18455911
(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
CID 177304448
tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304473
(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
CID 177304479
3-[5-Ethoxy-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]propanoic acid
CID 151732988
ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate
CID 19374332
tert-butyl (3S)-3-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propanoate
CID 54188797
tert-butyl 3-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propanoate
CID 57006485
tert-butyl 3-amino-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)propanoate
CID 145818240
[2-Amino-5-(3-methoxy-3-oxopropyl)-3-pyridinyl] 3-piperidin-4-ylpropanoate
CID 23245137
Methyl 4-[(3-propoxy-2-pyridinyl)amino]cyclohexane-1-carboxylate
CID 104459795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate (CID 177304074) is tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate is C[C@H]1CC(=O)C(C(=O)OC(C)(C)C)[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1.
What is the InChIKey of tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
The InChIKey is FIINPLXAGOQTAB-AJAMINHISA-N. The full InChI is InChI=1S/C22H30F3N3O5/c1-12-6-16(29)17(19(30)33-20(2,3)4)15(27-12)9-32-13-7-14(22(23,24)25)18(26-8-13)28-10-21(5,31)11-28/h7-8,12,15,17,27,31H,6,9-11H2,1-5H3/t12-,15+,17?/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 177304074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).