propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate

C15H19NO4 — CID 119036422

IUPACpropan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCC(C)OC(=O)C(C)(O)CN1Cc2ccccc2C1=O
InChIInChI=1S/C15H19NO4/c1-10(2)20-14(18)15(3,19)9-16-8-11-6-4-5-7-12(11)13(16)17/h4-7,10,19H,8-9H2,1-3H3
InChIKeyBTTKSVZGNVCDDU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.35
Rot. Bonds4

About propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate

propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 119036422) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID119036422
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namepropan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCC(C)OC(=O)C(C)(O)CN1Cc2ccccc2C1=O
InChIInChI=1S/C15H19NO4/c1-10(2)20-14(18)15(3,19)9-16-8-11-6-4-5-7-12(11)13(16)17/h4-7,10,19H,8-9H2,1-3H3
InChIKeyBTTKSVZGNVCDDU-UHFFFAOYSA-N
XLogP1.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-N,2-dimethyl-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 100629638
methyl 2-[[2-[(2S)-2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoyl]oxyacetyl]-methylamino]benzoate
CID 100715278
(3-oxo-1H-isoindol-2-yl)methyl acetate
CID 23274019
N-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 126820828
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-3H-isoindol-1-one
CID 164583049
2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 104550344
2-methyl-2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119187853
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
2-methyl-2-[methyl-[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119200744
2-propan-2-yloxy-3H-isoindol-1-one
CID 89303277
2-nonyl-3H-isoindol-1-one
CID 132543397

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate (CID 119036422) is propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate is CC(C)OC(=O)C(C)(O)CN1Cc2ccccc2C1=O.
What is the InChIKey of propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is BTTKSVZGNVCDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)20-14(18)15(3,19)9-16-8-11-6-4-5-7-12(11)13(16)17/h4-7,10,19H,8-9H2,1-3H3.
What are the key properties of propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate?
propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 277.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 119036422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).