ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate

C15H17NO4 — CID 82777279

IUPACethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)9-12(17)10-16-8-7-11-5-3-4-6-13(11)15(16)19/h3-8,12,17H,2,9-10H2,1H3
InChIKeyHKRPXZURMFRZLF-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.32
Rot. Bonds5

About ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate

ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate (PubChem CID 82777279) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
PubChem CID82777279
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)9-12(17)10-16-8-7-11-5-3-4-6-13(11)15(16)19/h3-8,12,17H,2,9-10H2,1H3
InChIKeyHKRPXZURMFRZLF-UHFFFAOYSA-N
XLogP1.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-Oxo-1H-isoquinolin-2-yl)-butyric acid ethyl ester
CID 10515426
4-Benzamido-3-hydroxybutanoic acid
CID 2793948
2-(1-Oxo-1,2-dihydroisoquinolin-2-yl)propanoic acid
CID 45122286
Methyl 4-(1,3-dioxoisoindolin-2-yl)-3-hydroxybutanoate
CID 24179262
2-[(2S)-4-[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]morpholin-2-yl]acetic acid
CID 124695396
Methyl 5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate
CID 54491652
methyl (3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoate
CID 57221088
(3S)-5-[3-(4-fluorophenyl)-1-oxo-2-propylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
CID 67856413
(4-Fluoro-2-methyl-phenyl)-((R)-3-hydroxy-piperidin-1-yl)-methanone
CID 68625005
(4-Fluoro-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 68625008
methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate
CID 139807907
Ethyl 4-(1,3-dioxoisoindol-2-yl)-2,2-difluoro-3-hydroxybutanoate
CID 176028188

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate (CID 82777279) is ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate is CCOC(=O)CC(O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
The InChIKey is HKRPXZURMFRZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-14(18)9-12(17)10-16-8-7-11-5-3-4-6-13(11)15(16)19/h3-8,12,17H,2,9-10H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate has a molecular weight of 275.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate is sourced from PubChem (CID 82777279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).