methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate

C11H11NO3 — CID 124708708

IUPACmethyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NCc2ccccc21
InChIInChI=1S/C11H11NO3/c1-15-11(14)9-8-5-3-2-4-7(8)6-12-10(9)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyARSONIHTHTWDIB-SECBINFHSA-N
MW205.21 g/mol
LogP0.57
Rot. Bonds1

About methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate

methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 124708708) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID124708708
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NCc2ccccc21
InChIInChI=1S/C11H11NO3/c1-15-11(14)9-8-5-3-2-4-7(8)6-12-10(9)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyARSONIHTHTWDIB-SECBINFHSA-N
XLogP0.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate (CID 124708708) is methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)[C@H]1C(=O)NCc2ccccc21.
What is the InChIKey of methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is ARSONIHTHTWDIB-SECBINFHSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)9-8-5-3-2-4-7(8)6-12-10(9)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 124708708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).