tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate

C12H19F3N2O4 — CID 178127207

IUPACtert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC(OCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(19)16-4-9(18)17-5-8(6-17)20-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyDMFCFSQENNHHKI-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.30
Rot. Bonds4

About tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate (PubChem CID 178127207) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate
PubChem CID178127207
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Nametert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC(OCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(19)16-4-9(18)17-5-8(6-17)20-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyDMFCFSQENNHHKI-UHFFFAOYSA-N
XLogP1.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-oxo-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]ethyl]carbamate
CID 178127237
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
CID 159184301
tert-butyl N-[2-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)-2-oxoethyl]carbamate
CID 178127764
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]carbamate;propane
CID 142306619
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-3-carboxylic acid
CID 139554798
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[(2R)-1-[(2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178126916
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[2-[4-[[(2-cyclopentylideneacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate (CID 178127207) is tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CC(OCC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate?
The InChIKey is DMFCFSQENNHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(19)16-4-9(18)17-5-8(6-17)20-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate has a molecular weight of 312.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 178127207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).