tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate

C16H20F3N3O3 — CID 171785762

IUPACtert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)c2cccnc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-10(9-22)7-21-13(23)11-5-4-6-20-12(11)16(17,18)19/h4-6,10H,7-9H2,1-3H3,(H,21,23)
InChIKeyYBQOWZGCRNNMLJ-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 171785762) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
PubChem CID171785762
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)c2cccnc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-10(9-22)7-21-13(23)11-5-4-6-20-12(11)16(17,18)19/h4-6,10H,7-9H2,1-3H3,(H,21,23)
InChIKeyYBQOWZGCRNNMLJ-UHFFFAOYSA-N
XLogP2.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
2,2-dimethyl-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120527844
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618230
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 58243821
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (CID 171785762) is tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNC(=O)c2cccnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is YBQOWZGCRNNMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-10(9-22)7-21-13(23)11-5-4-6-20-12(11)16(17,18)19/h4-6,10H,7-9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171785762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).