tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate

C26H30N2O5 — CID 101241885

IUPACtert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/COCc1ccccc1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)27(15-9-10-18-32-19-20-11-5-4-6-12-20)16-17-28-23(29)21-13-7-8-14-22(21)24(28)30/h4-14H,15-19H2,1-3H3/b10-9+
InChIKeyPQKVGFADSLJBBE-MDZDMXLPSA-N
MW450.54 g/mol
LogP4.29
Rot. Bonds9

About tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate (PubChem CID 101241885) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate
PubChem CID101241885
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nametert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/COCc1ccccc1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)27(15-9-10-18-32-19-20-11-5-4-6-12-20)16-17-28-23(29)21-13-7-8-14-22(21)24(28)30/h4-14H,15-19H2,1-3H3/b10-9+
InChIKeyPQKVGFADSLJBBE-MDZDMXLPSA-N
XLogP4.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
tert-butyl N-(4-hydroxybutyl)-N-[(2E)-2-phenylmethoxyiminoethyl]carbamate
CID 10854366
tert-butyl N-benzyl-N-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
CID 171841242
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl N-[(1R,2R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-(phenylmethoxymethyl)cyclopropyl]-N-ethylcarbamate;2-[[(1S,2R)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
CID 159802757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate (CID 101241885) is tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate is CC(C)(C)OC(=O)N(C/C=C/COCc1ccccc1)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate?
The InChIKey is PQKVGFADSLJBBE-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)27(15-9-10-18-32-19-20-11-5-4-6-12-20)16-17-28-23(29)21-13-7-8-14-22(21)24(28)30/h4-14H,15-19H2,1-3H3/b10-9+.
What are the key properties of tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate?
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate is sourced from PubChem (CID 101241885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).