tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C20H27NO4 — CID 72541885

IUPACtert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2(CCOCc3ccccc3)C=CC1CC2
InChIInChI=1S/C20H27NO4/c1-19(2,3)24-18(22)21-17-9-11-20(25-21,12-10-17)13-14-23-15-16-7-5-4-6-8-16/h4-9,11,17H,10,12-15H2,1-3H3
InChIKeyJVARKTTWPDWLRJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 72541885) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID72541885
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2(CCOCc3ccccc3)C=CC1CC2
InChIInChI=1S/C20H27NO4/c1-19(2,3)24-18(22)21-17-9-11-20(25-21,12-10-17)13-14-23-15-16-7-5-4-6-8-16/h4-9,11,17H,10,12-15H2,1-3H3
InChIKeyJVARKTTWPDWLRJ-UHFFFAOYSA-N
XLogP4.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene
CID 158541132
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968905
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 72541885) is tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is CC(C)(C)OC(=O)N1OC2(CCOCc3ccccc3)C=CC1CC2.
What is the InChIKey of tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is JVARKTTWPDWLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-19(2,3)24-18(22)21-17-9-11-20(25-21,12-10-17)13-14-23-15-16-7-5-4-6-8-16/h4-9,11,17H,10,12-15H2,1-3H3.
What are the key properties of tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 72541885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).