2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H19NO4 — CID 103019250

IUPAC2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOC(C)(C)CC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H19NO4/c1-15(2,20-3)7-13(17)16-8-11-5-4-10(14(18)19)6-12(11)9-16/h4-6H,7-9H2,1-3H3,(H,18,19)
InChIKeyDIERLURZEHBHTQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.04
Rot. Bonds4

About 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103019250) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103019250
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOC(C)(C)CC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H19NO4/c1-15(2,20-3)7-13(17)16-8-11-5-4-10(14(18)19)6-12(11)9-16/h4-6H,7-9H2,1-3H3,(H,18,19)
InChIKeyDIERLURZEHBHTQ-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one
CID 103021500
2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 136556441
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997240
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103019250) is 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid is COC(C)(C)CC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is DIERLURZEHBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,20-3)7-13(17)16-8-11-5-4-10(14(18)19)6-12(11)9-16/h4-6H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103019250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).