(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate

C20H18N2O6 — CID 660529

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c1-13(21-20(26)27-11-14-7-3-2-4-8-14)19(25)28-12-22-17(23)15-9-5-6-10-16(15)18(22)24/h2-10,13H,11-12H2,1H3,(H,21,26)
InChIKeyIVTNFOYXDKYBKS-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.10
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate

(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 660529) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID660529
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c1-13(21-20(26)27-11-14-7-3-2-4-8-14)19(25)28-12-22-17(23)15-9-5-6-10-16(15)18(22)24/h2-10,13H,11-12H2,1H3,(H,21,26)
InChIKeyIVTNFOYXDKYBKS-UHFFFAOYSA-N
XLogP2.10
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate 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 (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate (CID 660529) is (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is IVTNFOYXDKYBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-13(21-20(26)27-11-14-7-3-2-4-8-14)19(25)28-12-22-17(23)15-9-5-6-10-16(15)18(22)24/h2-10,13H,11-12H2,1H3,(H,21,26).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 382.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).