ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate

C16H21NO3 — CID 132520671

IUPACethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate
SMILESCCOC(=O)CC1c2ccccc2C(=O)N1C(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-20-14(18)10-13-11-8-6-7-9-12(11)15(19)17(13)16(2,3)4/h6-9,13H,5,10H2,1-4H3
InChIKeyMHYNIBAZIJWDPE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.94
Rot. Bonds3

About ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate

ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate (PubChem CID 132520671) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate
PubChem CID132520671
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate
SMILESCCOC(=O)CC1c2ccccc2C(=O)N1C(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-20-14(18)10-13-11-8-6-7-9-12(11)15(19)17(13)16(2,3)4/h6-9,13H,5,10H2,1-4H3
InChIKeyMHYNIBAZIJWDPE-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
CID 15411735
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl 2-(2-hydroxy-1-methyl-3H-indazol-3-yl)acetate
CID 175038908
ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate
CID 25246586
2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
CID 12648024
ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
CID 53474520
ethyl 2-(2,5-dioxo-3-phenylimidazolidin-4-yl)acetate
CID 44614200
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
CID 132600492
ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 130399731
(2S,3S)-3-(2-ethoxy-2-oxoethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71479659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate (CID 132520671) is ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate is CCOC(=O)CC1c2ccccc2C(=O)N1C(C)(C)C.
What is the InChIKey of ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate?
The InChIKey is MHYNIBAZIJWDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-20-14(18)10-13-11-8-6-7-9-12(11)15(19)17(13)16(2,3)4/h6-9,13H,5,10H2,1-4H3.
What are the key properties of ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate?
ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate has a molecular weight of 275.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate is sourced from PubChem (CID 132520671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).