tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate

C18H17F4N3O5 — CID 138749105

IUPACtert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C18H17F4N3O5/c1-17(2,3)29-15(27)12-7-28-8-13(26)25(12)9-4-5-10(11(19)6-9)14-23-16(30-24-14)18(20,21)22/h4-6,12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyQXZSEWQISCJIAB-LBPRGKRZSA-N
MW431.34 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate

tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate (PubChem CID 138749105) has the molecular formula C18H17F4N3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate
PubChem CID138749105
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Nametert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C18H17F4N3O5/c1-17(2,3)29-15(27)12-7-28-8-13(26)25(12)9-4-5-10(11(19)6-9)14-23-16(30-24-14)18(20,21)22/h4-6,12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyQXZSEWQISCJIAB-LBPRGKRZSA-N
XLogP2.97
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate (CID 138749105) is tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1COCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate?
The InChIKey is QXZSEWQISCJIAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F4N3O5/c1-17(2,3)29-15(27)12-7-28-8-13(26)25(12)9-4-5-10(11(19)6-9)14-23-16(30-24-14)18(20,21)22/h4-6,12H,7-8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate?
tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate has a molecular weight of 431.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxomorpholine-3-carboxylate is sourced from PubChem (CID 138749105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).