tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate

C28H40F3N3O3 — CID 131981319

IUPACtert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1CC(F)(F)F
InChIInChI=1S/C28H40F3N3O3/c1-5-6-7-8-9-10-12-20-14-15-21(17-22(20)18-28(29,30)31)25-32-23(19-36-33-25)24-13-11-16-34(24)26(35)37-27(2,3)4/h14-15,17,24H,5-13,16,18-19H2,1-4H3/t24-/m0/s1
InChIKeyBTGDUEKDPQQWHD-DEOSSOPVSA-N
MW523.64 g/mol
LogP7.23
Rot. Bonds10

About tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 131981319) has the molecular formula C28H40F3N3O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
PubChem CID131981319
Molecular FormulaC28H40F3N3O3
Molecular Weight523.64 g/mol
Exact Mass523.30
IUPAC Nametert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1CC(F)(F)F
InChIInChI=1S/C28H40F3N3O3/c1-5-6-7-8-9-10-12-20-14-15-21(17-22(20)18-28(29,30)31)25-32-23(19-36-33-25)24-13-11-16-34(24)26(35)37-27(2,3)4/h14-15,17,24H,5-13,16,18-19H2,1-4H3/t24-/m0/s1
InChIKeyBTGDUEKDPQQWHD-DEOSSOPVSA-N
XLogP7.23
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate (CID 131981319) is tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate is CCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1CC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is BTGDUEKDPQQWHD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H40F3N3O3/c1-5-6-7-8-9-10-12-20-14-15-21(17-22(20)18-28(29,30)31)25-32-23(19-36-33-25)24-13-11-16-34(24)26(35)37-27(2,3)4/h14-15,17,24H,5-13,16,18-19H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131981319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).