2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate

C15H18NO3- — CID 22025487

IUPAC2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate
SMILESCc1ccc2c(c1)C(CC(=O)[O-])N(CC(C)C)C2=O
InChIInChI=1S/C15H19NO3/c1-9(2)8-16-13(7-14(17)18)12-6-10(3)4-5-11(12)15(16)19/h4-6,9,13H,7-8H2,1-3H3,(H,17,18)/p-1
InChIKeyMCOWJTVIBNBIEX-UHFFFAOYSA-M
MW260.31 g/mol
LogP1.29
Rot. Bonds4

About 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate

2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate (PubChem CID 22025487) has the molecular formula C15H18NO3- and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Name2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate
PubChem CID22025487
Molecular FormulaC15H18NO3-
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate
SMILESCc1ccc2c(c1)C(CC(=O)[O-])N(CC(C)C)C2=O
InChIInChI=1S/C15H19NO3/c1-9(2)8-16-13(7-14(17)18)12-6-10(3)4-5-11(12)15(16)19/h4-6,9,13H,7-8H2,1-3H3,(H,17,18)/p-1
InChIKeyMCOWJTVIBNBIEX-UHFFFAOYSA-M
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764
(2R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486765
2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid
CID 281699
3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
ethyl 3-(4-methylphenyl)-3-{[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-yl)carbonyl]amino}propanoate
CID 16193625
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2827750
Isoindole-1,3-dione, 2-(2,4,6-trimethylbenzyl)-
CID 261856
3-(1-naphthyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766024
3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1H-isoindole-5-carbonyl]-amino}-butyric acid
CID 44300986
3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3565876

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate?
The IUPAC name of 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate (CID 22025487) is 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate.
What is the SMILES notation for 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate?
The canonical SMILES for 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate is Cc1ccc2c(c1)C(CC(=O)[O-])N(CC(C)C)C2=O.
What is the InChIKey of 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate?
The InChIKey is MCOWJTVIBNBIEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO3/c1-9(2)8-16-13(7-14(17)18)12-6-10(3)4-5-11(12)15(16)19/h4-6,9,13H,7-8H2,1-3H3,(H,17,18)/p-1.
What are the key properties of 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate?
2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate has a molecular weight of 260.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 22025487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).