benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate

C16H19NO3 — CID 138691981

IUPACbenzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)C1C=CC(=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO3/c1-12(2)14-8-9-15(18)17(10-14)16(19)20-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3
InChIKeyQCURLDJKTVXVDX-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.99
Rot. Bonds3

About benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate

benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate (PubChem CID 138691981) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate
PubChem CID138691981
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)C1C=CC(=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO3/c1-12(2)14-8-9-15(18)17(10-14)16(19)20-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3
InChIKeyQCURLDJKTVXVDX-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate (CID 138691981) is benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate is CC(C)C1C=CC(=O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is QCURLDJKTVXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12(2)14-8-9-15(18)17(10-14)16(19)20-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 138691981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).