tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate

C16H20F3N3O4 — CID 171487939

IUPACtert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCNC(=O)c1ccc(OC2(C(F)(F)F)CN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H20F3N3O4/c1-14(2,3)26-13(24)22-8-15(9-22,16(17,18)19)25-10-5-6-11(21-7-10)12(23)20-4/h5-7H,8-9H2,1-4H3,(H,20,23)
InChIKeySQFBUSZUIOATGQ-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate

tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 171487939) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate
PubChem CID171487939
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Nametert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCNC(=O)c1ccc(OC2(C(F)(F)F)CN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H20F3N3O4/c1-14(2,3)26-13(24)22-8-15(9-22,16(17,18)19)25-10-5-6-11(21-7-10)12(23)20-4/h5-7H,8-9H2,1-4H3,(H,20,23)
InChIKeySQFBUSZUIOATGQ-UHFFFAOYSA-N
XLogP2.37
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 176613438
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
5-[4-(3-tert-butyl-3-fluoropyrrolidin-1-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748323
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxypyridine-2-carboxylate
CID 175501075
tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 177274377
2-O-tert-butyl 7-O-(5-methoxy-2-pyridinyl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate
CID 90068547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate (CID 171487939) is tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate is CNC(=O)c1ccc(OC2(C(F)(F)F)CN(C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
The InChIKey is SQFBUSZUIOATGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-14(2,3)26-13(24)22-8-15(9-22,16(17,18)19)25-10-5-6-11(21-7-10)12(23)20-4/h5-7H,8-9H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(methylcarbamoyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 171487939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).