tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate

C19H21NO3 — CID 135026560

IUPACtert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cn(Cc2ccccc2)ccc1=O
InChIInChI=1S/C19H21NO3/c1-19(2,3)23-18(22)10-9-16-14-20(12-11-17(16)21)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/b10-9+
InChIKeyDFMTUYKAUJAYIQ-MDZDMXLPSA-N
MW311.38 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate

tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate (PubChem CID 135026560) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate
PubChem CID135026560
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nametert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cn(Cc2ccccc2)ccc1=O
InChIInChI=1S/C19H21NO3/c1-19(2,3)23-18(22)10-9-16-14-20(12-11-17(16)21)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/b10-9+
InChIKeyDFMTUYKAUJAYIQ-MDZDMXLPSA-N
XLogP3.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866
N-Acetoxy-1-benzylamino-4,4-dimethyl-pent-1-en-3-one
CID 10333608
methyl 1-methyl-2-phenyl-2H-pyridine-5-carboxylate
CID 338160
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
Ethyl 1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 49759221
Diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
CID 2728256
N-benzyl-N,2,4-trimethyl-6-oxopyran-3-carboxamide
CID 3598422
diethyl 2-[(Z)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
CID 6364789
N-benzyl-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 15993069
7-Benzyl-12-methyl-11-oxa-7-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8-trien-10-one
CID 10085006

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate (CID 135026560) is tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cn(Cc2ccccc2)ccc1=O.
What is the InChIKey of tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate?
The InChIKey is DFMTUYKAUJAYIQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)23-18(22)10-9-16-14-20(12-11-17(16)21)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate?
tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-benzyl-4-oxo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 135026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).