tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate

C20H25NO3 — CID 135026558

IUPACtert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
SMILESCC1=C(/C=C/C(=O)OC(C)(C)C)C(=O)CCN1Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-15-17(10-11-19(23)24-20(2,3)4)18(22)12-13-21(15)14-16-8-6-5-7-9-16/h5-11H,12-14H2,1-4H3/b11-10+
InChIKeyQKNYSEBQJAJODH-ZHACJKMWSA-N
MW327.42 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate

tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate (PubChem CID 135026558) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
PubChem CID135026558
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nametert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
SMILESCC1=C(/C=C/C(=O)OC(C)(C)C)C(=O)CCN1Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-15-17(10-11-19(23)24-20(2,3)4)18(22)12-13-21(15)14-16-8-6-5-7-9-16/h5-11H,12-14H2,1-4H3/b11-10+
InChIKeyQKNYSEBQJAJODH-ZHACJKMWSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.63
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 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
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
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
Ethyl 1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 49759221
ethyl1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylatehydrochloride
CID 165522373
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate (CID 135026558) is tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate is CC1=C(/C=C/C(=O)OC(C)(C)C)C(=O)CCN1Cc1ccccc1.
What is the InChIKey of tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate?
The InChIKey is QKNYSEBQJAJODH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H25NO3/c1-15-17(10-11-19(23)24-20(2,3)4)18(22)12-13-21(15)14-16-8-6-5-7-9-16/h5-11H,12-14H2,1-4H3/b11-10+.
What are the key properties of tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate?
tert-butyl (E)-3-(1-benzyl-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate has a molecular weight of 327.42 g/mol, XLogP of 3.63, 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-6-methyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 135026558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).