tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane

C19H29F3N2O4 — CID 165115130

IUPACtert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane
SMILESCC.COCOc1c(C)cc(C2CN(C(=O)OC(C)(C)C)C2)nc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O4.C2H6/c1-10-6-12(11-7-22(8-11)15(23)26-16(2,3)4)21-14(17(18,19)20)13(10)25-9-24-5;1-2/h6,11H,7-9H2,1-5H3;1-2H3
InChIKeySKZMBWZNNJZNQM-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane

tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane (PubChem CID 165115130) has the molecular formula C19H29F3N2O4 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane
PubChem CID165115130
Molecular FormulaC19H29F3N2O4
Molecular Weight406.45 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane
SMILESCC.COCOc1c(C)cc(C2CN(C(=O)OC(C)(C)C)C2)nc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O4.C2H6/c1-10-6-12(11-7-22(8-11)15(23)26-16(2,3)4)21-14(17(18,19)20)13(10)25-9-24-5;1-2/h6,11H,7-9H2,1-5H3;1-2H3
InChIKeySKZMBWZNNJZNQM-UHFFFAOYSA-N
XLogP4.75
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate
CID 53493293
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59633859
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-1-carboxylate
CID 178111804
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895317
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 154660611
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895387
methyl 7-ethoxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
CID 155437428
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane (CID 165115130) is tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane is CC.COCOc1c(C)cc(C2CN(C(=O)OC(C)(C)C)C2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane?
The InChIKey is SKZMBWZNNJZNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4.C2H6/c1-10-6-12(11-7-22(8-11)15(23)26-16(2,3)4)21-14(17(18,19)20)13(10)25-9-24-5;1-2/h6,11H,7-9H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane?
tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane has a molecular weight of 406.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 165115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).