2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid

C15H19NO4 — CID 58777860

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1CC(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-10-6-4-5-7-11(10)12(16)8-13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
InChIKeyXSSWFYSBSGAYOD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.95
Rot. Bonds2

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid (PubChem CID 58777860) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid
PubChem CID58777860
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1CC(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-10-6-4-5-7-11(10)12(16)8-13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
InChIKeyXSSWFYSBSGAYOD-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid 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 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid (CID 58777860) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid is CC(C)(C)OC(=O)N1Cc2ccccc2C1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid?
The InChIKey is XSSWFYSBSGAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-10-6-4-5-7-11(10)12(16)8-13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid is sourced from PubChem (CID 58777860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).