methyl 1-benzyl-4H-pyridine-3-carboxylate

C14H15NO2 — CID 13238685

IUPACmethyl 1-benzyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=CC1
InChIInChI=1S/C14H15NO2/c1-17-14(16)13-8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-7,9,11H,8,10H2,1H3
InChIKeyWDNUSFFFZZJIDH-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.46
Rot. Bonds3

About methyl 1-benzyl-4H-pyridine-3-carboxylate

methyl 1-benzyl-4H-pyridine-3-carboxylate (PubChem CID 13238685) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 1-benzyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4H-pyridine-3-carboxylate
PubChem CID13238685
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 1-benzyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=CC1
InChIInChI=1S/C14H15NO2/c1-17-14(16)13-8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-7,9,11H,8,10H2,1H3
InChIKeyWDNUSFFFZZJIDH-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4H-pyridine-3-carboxylate (CID 13238685) is methyl 1-benzyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4H-pyridine-3-carboxylate is COC(=O)C1=CN(Cc2ccccc2)C=CC1.
What is the InChIKey of methyl 1-benzyl-4H-pyridine-3-carboxylate?
The InChIKey is WDNUSFFFZZJIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-14(16)13-8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-7,9,11H,8,10H2,1H3.
What are the key properties of methyl 1-benzyl-4H-pyridine-3-carboxylate?
methyl 1-benzyl-4H-pyridine-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 13238685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).