tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate

C28H33F5N2O6 — CID 88872283

IUPACtert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOC1C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H33F5N2O6/c1-27(2,3)40-16-10-8-15(9-11-16)14-17(24-35(12-7-13-38-24)26(37)41-28(4,5)6)34-25(36)39-23-21(32)19(30)18(29)20(31)22(23)33/h8-11,17,24H,7,12-14H2,1-6H3,(H,34,36)
InChIKeyMBQCZWBIYXYYAQ-UHFFFAOYSA-N
MW588.57 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate

tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate (PubChem CID 88872283) has the molecular formula C28H33F5N2O6 and a molecular weight of 588.57 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate
PubChem CID88872283
Molecular FormulaC28H33F5N2O6
Molecular Weight588.57 g/mol
Exact Mass588.23
IUPAC Nametert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOC1C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H33F5N2O6/c1-27(2,3)40-16-10-8-15(9-11-16)14-17(24-35(12-7-13-38-24)26(37)41-28(4,5)6)34-25(36)39-23-21(32)19(30)18(29)20(31)22(23)33/h8-11,17,24H,7,12-14H2,1-6H3,(H,34,36)
InChIKeyMBQCZWBIYXYYAQ-UHFFFAOYSA-N
XLogP6.24
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 88872329
tert-butyl 2-[(1S)-1-amino-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 58067181
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate
CID 101246949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate (CID 88872283) is tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate is CC(C)(C)OC(=O)N1CCCOC1C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate?
The InChIKey is MBQCZWBIYXYYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N2O6/c1-27(2,3)40-16-10-8-15(9-11-16)14-17(24-35(12-7-13-38-24)26(37)41-28(4,5)6)34-25(36)39-23-21(32)19(30)18(29)20(31)22(23)33/h8-11,17,24H,7,12-14H2,1-6H3,(H,34,36).
What are the key properties of tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate?
tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate has a molecular weight of 588.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 88872283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).