tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H22N2O4 — CID 165370822

IUPACtert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cnc1C=O
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-7-5-12(6-8-19)13-9-15(22-4)14(11-20)18-10-13/h5,9-11H,6-8H2,1-4H3
InChIKeyXLZUIJVEDSPBNM-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165370822) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID165370822
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cnc1C=O
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-7-5-12(6-8-19)13-9-15(22-4)14(11-20)18-10-13/h5,9-11H,6-8H2,1-4H3
InChIKeyXLZUIJVEDSPBNM-UHFFFAOYSA-N
XLogP2.93
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083295
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836
tert-butyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083201
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165370822) is tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cnc1C=O.
What is the InChIKey of tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XLZUIJVEDSPBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-7-5-12(6-8-19)13-9-15(22-4)14(11-20)18-10-13/h5,9-11H,6-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165370822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).