tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate

C24H25F5N2O5 — CID 88872329

IUPACtert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOC1C(Cc1ccccc1)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H25F5N2O5/c1-24(2,3)36-23(33)31-10-7-11-34-21(31)14(12-13-8-5-4-6-9-13)30-22(32)35-20-18(28)16(26)15(25)17(27)19(20)29/h4-6,8-9,14,21H,7,10-12H2,1-3H3,(H,30,32)
InChIKeyIVCRANJQIVPINV-UHFFFAOYSA-N
MW516.46 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate

tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate (PubChem CID 88872329) has the molecular formula C24H25F5N2O5 and a molecular weight of 516.46 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate
PubChem CID88872329
Molecular FormulaC24H25F5N2O5
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Nametert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOC1C(Cc1ccccc1)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H25F5N2O5/c1-24(2,3)36-23(33)31-10-7-11-34-21(31)14(12-13-8-5-4-6-9-13)30-22(32)35-20-18(28)16(26)15(25)17(27)19(20)29/h4-6,8-9,14,21H,7,10-12H2,1-3H3,(H,30,32)
InChIKeyIVCRANJQIVPINV-UHFFFAOYSA-N
XLogP5.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]ethyl]-1,3-oxazinane-3-carboxylate
CID 88872283
tert-butyl 2-[(1S)-1-amino-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 58067181
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-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate?
The IUPAC name of tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate (CID 88872329) is tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate is CC(C)(C)OC(=O)N1CCCOC1C(Cc1ccccc1)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate?
The InChIKey is IVCRANJQIVPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N2O5/c1-24(2,3)36-23(33)31-10-7-11-34-21(31)14(12-13-8-5-4-6-9-13)30-22(32)35-20-18(28)16(26)15(25)17(27)19(20)29/h4-6,8-9,14,21H,7,10-12H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate?
tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate has a molecular weight of 516.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 88872329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).