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

C18H20N2O5 — CID 51039285

IUPACtert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C18H20N2O5/c1-18(2,3)25-17(24)19-10-6-9-13(16(19)23)20-14(21)11-7-4-5-8-12(11)15(20)22/h4-5,7-8,13H,6,9-10H2,1-3H3
InChIKeyMBBLOKHODDKAFW-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.21
Rot. Bonds1

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

tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate (PubChem CID 51039285) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate
PubChem CID51039285
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nametert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C18H20N2O5/c1-18(2,3)25-17(24)19-10-6-9-13(16(19)23)20-14(21)11-7-4-5-8-12(11)15(20)22/h4-5,7-8,13H,6,9-10H2,1-3H3
InChIKeyMBBLOKHODDKAFW-UHFFFAOYSA-N
XLogP2.21
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate (CID 51039285) is tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate?
The InChIKey is MBBLOKHODDKAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(2,3)25-17(24)19-10-6-9-13(16(19)23)20-14(21)11-7-4-5-8-12(11)15(20)22/h4-5,7-8,13H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate?
tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 51039285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).