1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid

C14H17NO4 — CID 175750375

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)11-8-5-4-6-9(12(16)17)10(8)7-15-11/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyMERBJEIGMOFBFC-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.87
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid (PubChem CID 175750375) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
PubChem CID175750375
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)11-8-5-4-6-9(12(16)17)10(8)7-15-11/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyMERBJEIGMOFBFC-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid (CID 175750375) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid is CC(C)(C)OC(=O)C1NCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The InChIKey is MERBJEIGMOFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)11-8-5-4-6-9(12(16)17)10(8)7-15-11/h4-6,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 175750375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).