tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate

C17H19NO4 — CID 71304764

IUPACtert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)10-8-11(9-10)18-14(19)12-6-4-5-7-13(12)15(18)20/h4-7,10-11H,8-9H2,1-3H3
InChIKeyMPCZSXHOGBETJP-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate

tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate (PubChem CID 71304764) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
PubChem CID71304764
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)10-8-11(9-10)18-14(19)12-6-4-5-7-13(12)15(18)20/h4-7,10-11H,8-9H2,1-3H3
InChIKeyMPCZSXHOGBETJP-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;2-(2,3-dihydro-1H-inden-2-yl)isoindole-1,3-dione;ethane
CID 143006218
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
[4-(1,3-dioxoisoindol-2-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175267602
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
azane;2-(3-methoxycyclobutyl)isoindole-1,3-dione
CID 138706686
CID 174064131
CID 174064131
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carbohydrazide
CID 140825212
tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate
CID 73230613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate (CID 71304764) is tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1CC(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate?
The InChIKey is MPCZSXHOGBETJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)10-8-11(9-10)18-14(19)12-6-4-5-7-13(12)15(18)20/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate?
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 71304764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).