tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate

C15H18N2O4 — CID 86681753

IUPACtert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)c2ccc(CN)cc2C1=O
InChIInChI=1S/C15H18N2O4/c1-15(2,3)21-12(18)8-17-13(19)10-5-4-9(7-16)6-11(10)14(17)20/h4-6H,7-8,16H2,1-3H3
InChIKeyASPLPBKMULRJGE-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.08
Rot. Bonds3

About tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate

tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate (PubChem CID 86681753) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate
PubChem CID86681753
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nametert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)c2ccc(CN)cc2C1=O
InChIInChI=1S/C15H18N2O4/c1-15(2,3)21-12(18)8-17-13(19)10-5-4-9(7-16)6-11(10)14(17)20/h4-6H,7-8,16H2,1-3H3
InChIKeyASPLPBKMULRJGE-UHFFFAOYSA-N
XLogP1.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate 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 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate (CID 86681753) is tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)c2ccc(CN)cc2C1=O.
What is the InChIKey of tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate?
The InChIKey is ASPLPBKMULRJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)21-12(18)8-17-13(19)10-5-4-9(7-16)6-11(10)14(17)20/h4-6H,7-8,16H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate?
tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate has a molecular weight of 290.32 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate is sourced from PubChem (CID 86681753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).