4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate

C17H23NO5 — CID 162030805

IUPAC4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate
SMILESC=C1CC(CCCOC(=O)/C=C/C(=O)OC(C)(C)C)=CC(=O)N1
InChIInChI=1S/C17H23NO5/c1-12-10-13(11-14(19)18-12)6-5-9-22-15(20)7-8-16(21)23-17(2,3)4/h7-8,11H,1,5-6,9-10H2,2-4H3,(H,18,19)/b8-7+
InChIKeySXXUTMDNJHNIQR-BQYQJAHWSA-N
MW321.37 g/mol
LogP2.17
Rot. Bonds6

About 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate

4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate (PubChem CID 162030805) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate
PubChem CID162030805
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate
SMILESC=C1CC(CCCOC(=O)/C=C/C(=O)OC(C)(C)C)=CC(=O)N1
InChIInChI=1S/C17H23NO5/c1-12-10-13(11-14(19)18-12)6-5-9-22-15(20)7-8-16(21)23-17(2,3)4/h7-8,11H,1,5-6,9-10H2,2-4H3,(H,18,19)/b8-7+
InChIKeySXXUTMDNJHNIQR-BQYQJAHWSA-N
XLogP2.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate with MolForge

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Related Compounds

(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
CID 159804375
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 159309852
1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 158886616
4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477781
4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 147635035
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate
CID 163938579
4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate
CID 87295447
4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
CID 122487311

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate (CID 162030805) is 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate is C=C1CC(CCCOC(=O)/C=C/C(=O)OC(C)(C)C)=CC(=O)N1.
What is the InChIKey of 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate?
The InChIKey is SXXUTMDNJHNIQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-10-13(11-14(19)18-12)6-5-9-22-15(20)7-8-16(21)23-17(2,3)4/h7-8,11H,1,5-6,9-10H2,2-4H3,(H,18,19)/b8-7+.
What are the key properties of 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate has a molecular weight of 321.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate is sourced from PubChem (CID 162030805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).