methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate

C18H21NO3 — CID 10732911

IUPACmethyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C(=O)C(C)(C)C)C1c1ccccc1
InChIInChI=1S/C18H21NO3/c1-18(2,3)17(21)19-12-8-11-14(16(20)22-4)15(19)13-9-6-5-7-10-13/h5-12,15H,1-4H3
InChIKeyRODACLIJTMDDBN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.23
Rot. Bonds2

About methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate

methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate (PubChem CID 10732911) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate
PubChem CID10732911
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C(=O)C(C)(C)C)C1c1ccccc1
InChIInChI=1S/C18H21NO3/c1-18(2,3)17(21)19-12-8-11-14(16(20)22-4)15(19)13-9-6-5-7-10-13/h5-12,15H,1-4H3
InChIKeyRODACLIJTMDDBN-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
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dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
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methyl 5-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
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methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
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methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
CID 142911838
methyl (5S)-5-phenylcyclopentene-1-carboxylate
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tert-butyl N-[3-(3-methyl-2-phenyl-2H-pyridin-1-yl)cyclopent-2-en-1-yl]carbamate
CID 175243094
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CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate (CID 10732911) is methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate is COC(=O)C1=CC=CN(C(=O)C(C)(C)C)C1c1ccccc1.
What is the InChIKey of methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate?
The InChIKey is RODACLIJTMDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-18(2,3)17(21)19-12-8-11-14(16(20)22-4)15(19)13-9-6-5-7-10-13/h5-12,15H,1-4H3.
What are the key properties of methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate?
methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 10732911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).