methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate

C17H19NO4 — CID 169224419

IUPACmethyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate
SMILESCOC(=O)CC1=CN(Cc2ccccc2)CC(C(=O)OC)=C1
InChIInChI=1S/C17H19NO4/c1-21-16(19)9-14-8-15(17(20)22-2)12-18(11-14)10-13-6-4-3-5-7-13/h3-8,11H,9-10,12H2,1-2H3
InChIKeyUILMQIRMCHLXGK-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.05
Rot. Bonds5

About methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate

methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate (PubChem CID 169224419) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate
PubChem CID169224419
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate
SMILESCOC(=O)CC1=CN(Cc2ccccc2)CC(C(=O)OC)=C1
InChIInChI=1S/C17H19NO4/c1-21-16(19)9-14-8-15(17(20)22-2)12-18(11-14)10-13-6-4-3-5-7-13/h3-8,11H,9-10,12H2,1-2H3
InChIKeyUILMQIRMCHLXGK-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 172801156
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CID 67427058
methyl 1-benzyl-2-cyano-3,6-dihydro-2H-pyridine-4-carboxylate
CID 131859938
methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate
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CID 71405548

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate (CID 169224419) is methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate is COC(=O)CC1=CN(Cc2ccccc2)CC(C(=O)OC)=C1.
What is the InChIKey of methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate?
The InChIKey is UILMQIRMCHLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-16(19)9-14-8-15(17(20)22-2)12-18(11-14)10-13-6-4-3-5-7-13/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate?
methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate is sourced from PubChem (CID 169224419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).