tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate

C12H19F3N2O4 — CID 87264747

IUPACtert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(19)17-4-5-20-7-8(17)6-16-9(18)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)
InChIKeyDCKBBSNGBSEFKF-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate

tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate (PubChem CID 87264747) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate
PubChem CID87264747
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Nametert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(19)17-4-5-20-7-8(17)6-16-9(18)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)
InChIKeyDCKBBSNGBSEFKF-UHFFFAOYSA-N
XLogP1.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate (CID 87264747) is tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate?
The InChIKey is DCKBBSNGBSEFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(19)17-4-5-20-7-8(17)6-16-9(18)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate?
tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 87264747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).