tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate

C18H25NO4 — CID 57219680

IUPACtert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate
SMILESC=C(C(=O)OCC)C(CC)c1ccc(C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C18H25NO4/c1-7-14(12(3)16(20)22-8-2)13-9-10-15(19-11-13)17(21)23-18(4,5)6/h9-11,14H,3,7-8H2,1-2,4-6H3
InChIKeyUWGDKUXLHZBMOL-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate

tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate (PubChem CID 57219680) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate
PubChem CID57219680
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate
SMILESC=C(C(=O)OCC)C(CC)c1ccc(C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C18H25NO4/c1-7-14(12(3)16(20)22-8-2)13-9-10-15(19-11-13)17(21)23-18(4,5)6/h9-11,14H,3,7-8H2,1-2,4-6H3
InChIKeyUWGDKUXLHZBMOL-UHFFFAOYSA-N
XLogP3.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate (CID 57219680) is tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate is C=C(C(=O)OCC)C(CC)c1ccc(C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate?
The InChIKey is UWGDKUXLHZBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-7-14(12(3)16(20)22-8-2)13-9-10-15(19-11-13)17(21)23-18(4,5)6/h9-11,14H,3,7-8H2,1-2,4-6H3.
What are the key properties of tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate?
tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 57219680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).