tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H23N2O3+ — CID 178144846

IUPACtert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3ccccc3[n+](O)c2)CC1
InChIInChI=1S/C19H23N2O3/c1-19(2,3)24-18(22)20-10-8-14(9-11-20)16-12-15-6-4-5-7-17(15)21(23)13-16/h4-8,12-13,23H,9-11H2,1-3H3/q+1
InChIKeyREEDVFBVGHERTE-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 178144846) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID178144846
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Nametert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3ccccc3[n+](O)c2)CC1
InChIInChI=1S/C19H23N2O3/c1-19(2,3)24-18(22)20-10-8-14(9-11-20)16-12-15-6-4-5-7-17(15)21(23)13-16/h4-8,12-13,23H,9-11H2,1-3H3/q+1
InChIKeyREEDVFBVGHERTE-UHFFFAOYSA-N
XLogP3.39
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339499
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155056800
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 178144846) is tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3ccccc3[n+](O)c2)CC1.
What is the InChIKey of tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is REEDVFBVGHERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O3/c1-19(2,3)24-18(22)20-10-8-14(9-11-20)16-12-15-6-4-5-7-17(15)21(23)13-16/h4-8,12-13,23H,9-11H2,1-3H3/q+1.
What are the key properties of tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 178144846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).