ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate

C19H24N2O4 — CID 108521887

IUPACethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H24N2O4/c1-2-25-19(24)16-8-5-10-20(13-16)17(22)18(23)21-11-9-14-6-3-4-7-15(14)12-21/h3-4,6-7,16H,2,5,8-13H2,1H3
InChIKeySPLIXMBHIZIYIV-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.37
Rot. Bonds2

About ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate

ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 108521887) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID108521887
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H24N2O4/c1-2-25-19(24)16-8-5-10-20(13-16)17(22)18(23)21-11-9-14-6-3-4-7-15(14)12-21/h3-4,6-7,16H,2,5,8-13H2,1H3
InChIKeySPLIXMBHIZIYIV-UHFFFAOYSA-N
XLogP1.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521881
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate (CID 108521887) is ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is SPLIXMBHIZIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-25-19(24)16-8-5-10-20(13-16)17(22)18(23)21-11-9-14-6-3-4-7-15(14)12-21/h3-4,6-7,16H,2,5,8-13H2,1H3.
What are the key properties of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 108521887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).