2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate

C19H19NO5 — CID 58247855

IUPAC2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate
SMILESCC(C)COC(=O)OC(=O)c1ccnc(CC(=O)c2ccccc2)c1
InChIInChI=1S/C19H19NO5/c1-13(2)12-24-19(23)25-18(22)15-8-9-20-16(10-15)11-17(21)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyLIEMKABFKZAYNK-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.46
Rot. Bonds6

About 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate

2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate (PubChem CID 58247855) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate
PubChem CID58247855
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate
SMILESCC(C)COC(=O)OC(=O)c1ccnc(CC(=O)c2ccccc2)c1
InChIInChI=1S/C19H19NO5/c1-13(2)12-24-19(23)25-18(22)15-8-9-20-16(10-15)11-17(21)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyLIEMKABFKZAYNK-UHFFFAOYSA-N
XLogP3.46
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropoxycarbonyl quinoxaline-6-carboxylate
CID 59208154
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
N-[(3-methylphenyl)methyl]-2-phenacylpyridine-4-carboxamide
CID 58247766
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 3-aminobenzoate
CID 15914844
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-[2-(dimethylamino)pyrimidin-4-yl]-1-phenylethanone
CID 64831288
bis(2-methylpropanoyl) benzene-1,3-dicarboxylate
CID 57078360
N-benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]pyridine-4-carboxamide
CID 58247843
1-[2-(aminomethyl)-4-pyridinyl]-2-methoxyethanone
CID 116601798
2-methylpropyl 3-benzamidobenzoate
CID 691358

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate?
The IUPAC name of 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate (CID 58247855) is 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate.
What is the SMILES notation for 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate?
The canonical SMILES for 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate is CC(C)COC(=O)OC(=O)c1ccnc(CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate?
The InChIKey is LIEMKABFKZAYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13(2)12-24-19(23)25-18(22)15-8-9-20-16(10-15)11-17(21)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate?
2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate is sourced from PubChem (CID 58247855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).