tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate

C13H15NO5 — CID 22987777

IUPACtert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate
SMILESCC(C)(C)OC(=O)OC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C13H15NO5/c1-12(2,3)18-11(17)19-13-7-5-4-6-8(13)9(15)14-10(13)16/h4-8H,1-3H3,(H,14,15,16)
InChIKeyPMYZBBNCHPKRIB-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.08
Rot. Bonds1

About tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate

tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate (PubChem CID 22987777) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate
PubChem CID22987777
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nametert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate
SMILESCC(C)(C)OC(=O)OC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C13H15NO5/c1-12(2,3)18-11(17)19-13-7-5-4-6-8(13)9(15)14-10(13)16/h4-8H,1-3H3,(H,14,15,16)
InChIKeyPMYZBBNCHPKRIB-UHFFFAOYSA-N
XLogP1.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione
CID 151211145
7a-(7-methoxy-1,8-naphthyridin-2-yl)-3aH-isoindole-1,3-dione
CID 21422110
tert-butyl (5-oxo-2H-furan-2-yl) carbonate
CID 11074395
tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
CID 122209852
[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate
CID 88906745
tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 11390235
tert-butyl hydroxy carbonate
CID 19428429
tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 139669378
(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate
CID 87312586
ditert-butyl 2,5-dioxoimidazolidine-4,4-dicarboxylate
CID 22139635
tert-butyl (4-fluorophenyl) carbonate
CID 67162624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate?
The IUPAC name of tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate (CID 22987777) is tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate.
What is the SMILES notation for tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate?
The canonical SMILES for tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate is CC(C)(C)OC(=O)OC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate?
The InChIKey is PMYZBBNCHPKRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-12(2,3)18-11(17)19-13-7-5-4-6-8(13)9(15)14-10(13)16/h4-8H,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate?
tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate has a molecular weight of 265.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate is sourced from PubChem (CID 22987777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).