tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate

C13H19NO4 — CID 70182238

IUPACtert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate
SMILESCOC(=O)C=C1CCN=C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)10-7-9(5-6-14-10)8-11(15)17-4/h8H,5-7H2,1-4H3
InChIKeyBMQKEKGHEBHWLP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate

tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate (PubChem CID 70182238) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate
PubChem CID70182238
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate
SMILESCOC(=O)C=C1CCN=C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)10-7-9(5-6-14-10)8-11(15)17-4/h8H,5-7H2,1-4H3
InChIKeyBMQKEKGHEBHWLP-UHFFFAOYSA-N
XLogP1.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.66
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 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate (CID 70182238) is tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate is COC(=O)C=C1CCN=C(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate?
The InChIKey is BMQKEKGHEBHWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)10-7-9(5-6-14-10)8-11(15)17-4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoethylidene)-3,5-dihydro-2H-pyridine-6-carboxylate is sourced from PubChem (CID 70182238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).