tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate

C16H19F2NO4 — CID 103553945

IUPACtert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-4-5-22-9-13(19)14(20)10-6-11(17)8-12(18)7-10/h6-8,13H,4-5,9H2,1-3H3
InChIKeyXIXWXMPXEGLWES-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate

tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate (PubChem CID 103553945) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
PubChem CID103553945
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-4-5-22-9-13(19)14(20)10-6-11(17)8-12(18)7-10/h6-8,13H,4-5,9H2,1-3H3
InChIKeyXIXWXMPXEGLWES-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate (CID 103553945) is tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate?
The InChIKey is XIXWXMPXEGLWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-4-5-22-9-13(19)14(20)10-6-11(17)8-12(18)7-10/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate?
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate has a molecular weight of 327.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate is sourced from PubChem (CID 103553945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).