tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate

C26H33NO4 — CID 176508313

IUPACtert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
SMILESC=Cc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)cc(OCc2ccccc2)c1
InChIInChI=1S/C26H33NO4/c1-5-20-15-22(17-24(16-20)30-19-21-9-7-6-8-10-21)18-27(23-11-13-29-14-12-23)25(28)31-26(2,3)4/h5-10,15-17,23H,1,11-14,18-19H2,2-4H3
InChIKeyDGQGYMHAHKIXEH-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate (PubChem CID 176508313) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
PubChem CID176508313
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Nametert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
SMILESC=Cc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)cc(OCc2ccccc2)c1
InChIInChI=1S/C26H33NO4/c1-5-20-15-22(17-24(16-20)30-19-21-9-7-6-8-10-21)18-27(23-11-13-29-14-12-23)25(28)31-26(2,3)4/h5-10,15-17,23H,1,11-14,18-19H2,2-4H3
InChIKeyDGQGYMHAHKIXEH-UHFFFAOYSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 176508271
tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176508282
tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
CID 176508288
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(4-methyl-2-oxo-7-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59397890
tert-butyl N-(2-methylprop-2-enyl)-N-(oxan-4-yl)carbamate
CID 177317159
cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
CID 149075243
tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate
CID 130353092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate (CID 176508313) is tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate is C=Cc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)cc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate?
The InChIKey is DGQGYMHAHKIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-5-20-15-22(17-24(16-20)30-19-21-9-7-6-8-10-21)18-27(23-11-13-29-14-12-23)25(28)31-26(2,3)4/h5-10,15-17,23H,1,11-14,18-19H2,2-4H3.
What are the key properties of tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 423.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 176508313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).