tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate

C19H30F3N5O4 — CID 66660479

IUPACtert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
SMILESCN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30F3N5O4/c1-17(2,3)31-16(29)27-11-18(12-27,25(4)5)7-8-24-15(28)30-13(19(20,21)22)14-23-9-10-26(14)6/h9-10,13H,7-8,11-12H2,1-6H3,(H,24,28)
InChIKeyHFLAEFAJNBPIED-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.69
Rot. Bonds6

About tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate

tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate (PubChem CID 66660479) has the molecular formula C19H30F3N5O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
PubChem CID66660479
Molecular FormulaC19H30F3N5O4
Molecular Weight449.47 g/mol
Exact Mass449.22
IUPAC Nametert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
SMILESCN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30F3N5O4/c1-17(2,3)31-16(29)27-11-18(12-27,25(4)5)7-8-24-15(28)30-13(19(20,21)22)14-23-9-10-26(14)6/h9-10,13H,7-8,11-12H2,1-6H3,(H,24,28)
InChIKeyHFLAEFAJNBPIED-UHFFFAOYSA-N
XLogP2.69
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-amino-3-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 165762756
2,2,2-Trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 136575340
2,2,2-Trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 138009323
3-(Dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
CID 66661095
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate;hydrochloride
CID 86661340
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
CID 86661341
2-[3-(dimethylamino)azetidin-3-yl]ethyl N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamate;hydrochloride
CID 141624801
tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
CID 49026287
tert-butyl N-[3-oxo-3-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propyl]carbamate
CID 49026714
1-(2-Methoxyethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457468
1-(3-Morpholin-4-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457529
1-(3-Methoxypropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate (CID 66660479) is tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate is CN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate?
The InChIKey is HFLAEFAJNBPIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O4/c1-17(2,3)31-16(29)27-11-18(12-27,25(4)5)7-8-24-15(28)30-13(19(20,21)22)14-23-9-10-26(14)6/h9-10,13H,7-8,11-12H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate?
tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 66660479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).