ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate

C19H20N2O3 — CID 70940285

IUPACethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N1C(C)Cc1ccccn1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)17-15-9-4-5-10-16(15)18(22)21(17)13(2)12-14-8-6-7-11-20-14/h4-11,13,17H,3,12H2,1-2H3
InChIKeyPLRGIKYTKDSKGX-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate

ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate (PubChem CID 70940285) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate
PubChem CID70940285
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N1C(C)Cc1ccccn1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)17-15-9-4-5-10-16(15)18(22)21(17)13(2)12-14-8-6-7-11-20-14/h4-11,13,17H,3,12H2,1-2H3
InChIKeyPLRGIKYTKDSKGX-UHFFFAOYSA-N
XLogP2.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate
CID 68830477
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 23185823
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
CID 97170543
(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478530
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
2-propan-2-yl-3-pyridin-2-yl-3H-isoindol-1-one
CID 155394913
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390882
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate?
The IUPAC name of ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate (CID 70940285) is ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N1C(C)Cc1ccccn1.
What is the InChIKey of ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate?
The InChIKey is PLRGIKYTKDSKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-24-19(23)17-15-9-4-5-10-16(15)18(22)21(17)13(2)12-14-8-6-7-11-20-14/h4-11,13,17H,3,12H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate?
ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate is sourced from PubChem (CID 70940285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).