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

C16H19NO5 — CID 830896

IUPACethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@H](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/t12-/m0/s1
InChIKeyQISBAMKCBKJWFV-LBPRGKRZSA-N
MW305.33 g/mol
LogP1.23
Rot. Bonds5

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

ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 830896) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID830896
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@H](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/t12-/m0/s1
InChIKeyQISBAMKCBKJWFV-LBPRGKRZSA-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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Related Compounds

(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
CID 71517830
tetrakis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 91866937
bis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);bis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 135850234
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate
CID 84572845
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
CID 14536972

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate (CID 830896) is ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate is CCOC(=O)[C@H](O)C(C)(C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is QISBAMKCBKJWFV-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate?
ethyl (2R)-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 (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 830896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).