tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate

C15H17F2NO4 — CID 66973506

IUPACtert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)COC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO4/c1-15(2,3)22-14(20)18-12(7-21-8-13(18)19)9-4-10(16)6-11(17)5-9/h4-6,12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyXBFHZMCTSAZYKJ-LBPRGKRZSA-N
MW313.30 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate

tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate (PubChem CID 66973506) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate
PubChem CID66973506
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Nametert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)COC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO4/c1-15(2,3)22-14(20)18-12(7-21-8-13(18)19)9-4-10(16)6-11(17)5-9/h4-6,12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyXBFHZMCTSAZYKJ-LBPRGKRZSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate (CID 66973506) is tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1C(=O)COC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate?
The InChIKey is XBFHZMCTSAZYKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-15(2,3)22-14(20)18-12(7-21-8-13(18)19)9-4-10(16)6-11(17)5-9/h4-6,12H,7-8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate?
tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate has a molecular weight of 313.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylate is sourced from PubChem (CID 66973506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).