ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate

C15H19NO3 — CID 117407563

IUPACethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)CN(C(C)C)C2
InChIInChI=1S/C15H19NO3/c1-4-19-15(18)14(17)11-5-6-12-8-16(10(2)3)9-13(12)7-11/h5-7,10H,4,8-9H2,1-3H3
InChIKeyYGCKHFYUFMXNGE-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate

ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate (PubChem CID 117407563) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
PubChem CID117407563
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)CN(C(C)C)C2
InChIInChI=1S/C15H19NO3/c1-4-19-15(18)14(17)11-5-6-12-8-16(10(2)3)9-13(12)7-11/h5-7,10H,4,8-9H2,1-3H3
InChIKeyYGCKHFYUFMXNGE-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
CID 56949853
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetamide
CID 110459252
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
CID 117489749
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate (CID 117407563) is ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate is CCOC(=O)C(=O)c1ccc2c(c1)CN(C(C)C)C2.
What is the InChIKey of ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate?
The InChIKey is YGCKHFYUFMXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-19-15(18)14(17)11-5-6-12-8-16(10(2)3)9-13(12)7-11/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate?
ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate has a molecular weight of 261.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate is sourced from PubChem (CID 117407563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).