azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate

C14H20N2O3 — CID 171364096

IUPACazanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
SMILESCOC(=O)C1=C([O-])CCN(Cc2ccccc2)C1.[NH4+]
InChIInChI=1S/C14H17NO3.H3N/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,16H,7-10H2,1H3;1H3
InChIKeyYBGNLYLZZIVMQP-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.06
Rot. Bonds3

About azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate

azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate (PubChem CID 171364096) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate.

Molecular Properties

Compound Nameazanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
PubChem CID171364096
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameazanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
SMILESCOC(=O)C1=C([O-])CCN(Cc2ccccc2)C1.[NH4+]
InChIInChI=1S/C14H17NO3.H3N/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,16H,7-10H2,1H3;1H3
InChIKeyYBGNLYLZZIVMQP-UHFFFAOYSA-N
XLogP1.06
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
CID 101371123
methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
CID 91825963
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058
methyl 3-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 126455402
methyl 2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5055195
ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691430
methyl 6-benzyl-2-[(2-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950176
methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
CID 59136239
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 1-benzyl-4-hydroxy-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 70295519

Frequently Asked Questions

What is the IUPAC name of azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate?
The IUPAC name of azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate (CID 171364096) is azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate.
What is the SMILES notation for azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate?
The canonical SMILES for azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate is COC(=O)C1=C([O-])CCN(Cc2ccccc2)C1.[NH4+].
What is the InChIKey of azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate?
The InChIKey is YBGNLYLZZIVMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.H3N/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,16H,7-10H2,1H3;1H3.
What are the key properties of azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate?
azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate has a molecular weight of 264.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate is sourced from PubChem (CID 171364096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).