tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate

C13H23F3N2O3 — CID 126846190

IUPACtert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
SMILESCCN(CC(O)C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23F3N2O3/c1-5-17(8-10(19)13(14,15)16)9-6-18(7-9)11(20)21-12(2,3)4/h9-10,19H,5-8H2,1-4H3
InChIKeySMKXBSJEGXJBSL-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate

tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate (PubChem CID 126846190) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
PubChem CID126846190
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nametert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
SMILESCCN(CC(O)C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23F3N2O3/c1-5-17(8-10(19)13(14,15)16)9-6-18(7-9)11(20)21-12(2,3)4/h9-10,19H,5-8H2,1-4H3
InChIKeySMKXBSJEGXJBSL-UHFFFAOYSA-N
XLogP1.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-(3-hydroxyazetidin-1-yl)pyrrolidine-1-carboxylate
CID 83843354
tert-Butyl (1-(2-hydroxyethyl)azetidin-3-yl)(methyl)carbamate
CID 118996731
tert-butyl (2R)-2-methyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboxylate
CID 121515816
Tert-butyl 2-methyl-4-(4,4,4-trifluoro-2-hydroxybutyl)piperazine-1-carboxylate
CID 121520282
[(S)-2-(tert-Butoxycarbonyl-methyl-amino)-3-hydroxy-propyl]-(2,2-difluoro-ethyl)-carbamic acid tert-butylester
CID 57948244
propan-2-yl N-methyl-N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamate
CID 68220699
1,1-dimethylethyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)-1-piperazinecarboxylate
CID 68309264
tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
CID 76655241
Tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 77474535
Tert-butyl 3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carboxylate
CID 89688420
tert-butyl N-methyl-N-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]ethyl]carbamate
CID 118190372
tert-butyl N-methyl-N-[2-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]ethyl]carbamate
CID 118190458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate (CID 126846190) is tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate is CCN(CC(O)C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
The InChIKey is SMKXBSJEGXJBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-5-17(8-10(19)13(14,15)16)9-6-18(7-9)11(20)21-12(2,3)4/h9-10,19H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 126846190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).