4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate

C14H17NO5 — CID 159477781

IUPAC4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C14H17NO5/c1-9-5-6-10(13(18)15-9)19-11(16)7-8-12(17)20-14(2,3)4/h6-8H,1,5H2,2-4H3,(H,15,18)/b8-7+
InChIKeyAAKFTITYGKKGRF-BQYQJAHWSA-N
MW279.29 g/mol
LogP1.35
Rot. Bonds3

About 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate

4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (PubChem CID 159477781) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
PubChem CID159477781
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C14H17NO5/c1-9-5-6-10(13(18)15-9)19-11(16)7-8-12(17)20-14(2,3)4/h6-8H,1,5H2,2-4H3,(H,15,18)/b8-7+
InChIKeyAAKFTITYGKKGRF-BQYQJAHWSA-N
XLogP1.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 54525440
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 158384412
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 158384414
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid
CID 159477776
1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477777
1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477778
1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 159477779
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 159477780

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (CID 159477781) is 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is C=C1CC=C(OC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The InChIKey is AAKFTITYGKKGRF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-5-6-10(13(18)15-9)19-11(16)7-8-12(17)20-14(2,3)4/h6-8H,1,5H2,2-4H3,(H,15,18)/b8-7+.
What are the key properties of 4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate has a molecular weight of 279.29 g/mol, XLogP of 1.35, 3 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-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is sourced from PubChem (CID 159477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).