tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H22N2O6 — CID 11793055

IUPACtert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[15N]1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O6/c1-17(2,3)25-15(23)20(16(24)26-18(4,5)6)19-13(21)11-9-7-8-10-12(11)14(19)22/h7-10H,1-6H3/i19+1
InChIKeyBBLSJAHALNVFFD-QHPTYGIKSA-N
MW363.38 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11793055) has the molecular formula C18H22N2O6 and a molecular weight of 363.38 g/mol. Its IUPAC name is tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11793055
Molecular FormulaC18H22N2O6
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nametert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[15N]1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O6/c1-17(2,3)25-15(23)20(16(24)26-18(4,5)6)19-13(21)11-9-7-8-10-12(11)14(19)22/h7-10H,1-6H3/i19+1
InChIKeyBBLSJAHALNVFFD-QHPTYGIKSA-N
XLogP3.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-N-ethylcarbamate
CID 130871466
tert-butyl N-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-yloxy]-N-ethylcarbamate
CID 88538398
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide
CID 139187245
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 171823464
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
tert-butyl carbamate;2-(2,3-dihydro-1H-inden-2-yl)isoindole-1,3-dione;ethane
CID 143006218
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11793055) is tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[15N]1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BBLSJAHALNVFFD-QHPTYGIKSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-17(2,3)25-15(23)20(16(24)26-18(4,5)6)19-13(21)11-9-7-8-10-12(11)14(19)22/h7-10H,1-6H3/i19+1.
What are the key properties of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 363.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11793055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).