ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate

C16H19NO5 — CID 2835832

IUPACethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(O)C(C)(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO5/c1-4-22-15(21)12(18)16(2,3)9-17-13(19)10-7-5-6-8-11(10)14(17)20/h5-8,12,18H,4,9H2,1-3H3
InChIKeyQISBAMKCBKJWFV-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.23
Rot. Bonds5

About ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate

ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 2835832) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID2835832
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(O)C(C)(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO5/c1-4-22-15(21)12(18)16(2,3)9-17-13(19)10-7-5-6-8-11(10)14(17)20/h5-8,12,18H,4,9H2,1-3H3
InChIKeyQISBAMKCBKJWFV-UHFFFAOYSA-N
XLogP1.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate (CID 2835832) is ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate is CCOC(=O)C(O)C(C)(C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is QISBAMKCBKJWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-22-15(21)12(18)16(2,3)9-17-13(19)10-7-5-6-8-11(10)14(17)20/h5-8,12,18H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 305.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 2835832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).