tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate

C13H19NO4 — CID 130003921

IUPACtert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate
SMILESC=C1C(=O)OC2CCN(C(=O)OC(C)(C)C)CC12
InChIInChI=1S/C13H19NO4/c1-8-9-7-14(12(16)18-13(2,3)4)6-5-10(9)17-11(8)15/h9-10H,1,5-7H2,2-4H3
InChIKeyLQPLFVHWIONDNT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.73
Rot. Bonds

About tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate

tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate (PubChem CID 130003921) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate
PubChem CID130003921
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate
SMILESC=C1C(=O)OC2CCN(C(=O)OC(C)(C)C)CC12
InChIInChI=1S/C13H19NO4/c1-8-9-7-14(12(16)18-13(2,3)4)6-5-10(9)17-11(8)15/h9-10H,1,5-7H2,2-4H3
InChIKeyLQPLFVHWIONDNT-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
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CID 59066110
tert-butyl 1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 72505578
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CID 155892275
tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 165366627
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CID 101207420
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
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CID 156559281
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate
CID 164860569
tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134953
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate (CID 130003921) is tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate is C=C1C(=O)OC2CCN(C(=O)OC(C)(C)C)CC12.
What is the InChIKey of tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate?
The InChIKey is LQPLFVHWIONDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-9-7-14(12(16)18-13(2,3)4)6-5-10(9)17-11(8)15/h9-10H,1,5-7H2,2-4H3.
What are the key properties of tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylidene-2-oxo-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 130003921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).