tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride

C15H25ClF6N2O4 — CID 159184301

IUPACtert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(OCC(F)(F)F)C1.Cl.FC(F)(F)COC1CNC1
InChIInChI=1S/C10H16F3NO3.C5H8F3NO.ClH/c1-9(2,3)17-8(15)14-4-7(5-14)16-6-10(11,12)13;6-5(7,8)3-10-4-1-9-2-4;/h7H,4-6H2,1-3H3;4,9H,1-3H2;1H
InChIKeyASDGSINAZTVSFN-UHFFFAOYSA-N
MW446.82 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride

tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride (PubChem CID 159184301) has the molecular formula C15H25ClF6N2O4 and a molecular weight of 446.82 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
PubChem CID159184301
Molecular FormulaC15H25ClF6N2O4
Molecular Weight446.82 g/mol
Exact Mass446.14
IUPAC Nametert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(OCC(F)(F)F)C1.Cl.FC(F)(F)COC1CNC1
InChIInChI=1S/C10H16F3NO3.C5H8F3NO.ClH/c1-9(2,3)17-8(15)14-4-7(5-14)16-6-10(11,12)13;6-5(7,8)3-10-4-1-9-2-4;/h7H,4-6H2,1-3H3;4,9H,1-3H2;1H
InChIKeyASDGSINAZTVSFN-UHFFFAOYSA-N
XLogP3.14
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate
CID 178127207
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
CID 155675607
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
CID 170257271
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
CID 162343768
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride (CID 159184301) is tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride is CC(C)(C)OC(=O)N1CC(OCC(F)(F)F)C1.Cl.FC(F)(F)COC1CNC1.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride?
The InChIKey is ASDGSINAZTVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3.C5H8F3NO.ClH/c1-9(2,3)17-8(15)14-4-7(5-14)16-6-10(11,12)13;6-5(7,8)3-10-4-1-9-2-4;/h7H,4-6H2,1-3H3;4,9H,1-3H2;1H.
What are the key properties of tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride?
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride has a molecular weight of 446.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride is sourced from PubChem (CID 159184301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).