tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C20H24N2O4 — CID 164850876

IUPACtert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)21-9-8-12-15(10-21)16(12)11-22-17(23)13-6-4-5-7-14(13)18(22)24/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyKKNIEFLNAANDMH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 164850876) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID164850876
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)21-9-8-12-15(10-21)16(12)11-22-17(23)13-6-4-5-7-14(13)18(22)24/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyKKNIEFLNAANDMH-UHFFFAOYSA-N
XLogP2.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 3-aminopyrrolidine-1-carboxylate;2-methylisoindole-1,3-dione
CID 145219932
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
CID 139343824
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328144
tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331
tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 164850876) is tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C1)C2CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KKNIEFLNAANDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)21-9-8-12-15(10-21)16(12)11-22-17(23)13-6-4-5-7-14(13)18(22)24/h4-7,12,15-16H,8-11H2,1-3H3.
What are the key properties of tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 164850876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).