benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate

C22H22N2O4 — CID 157354656

IUPACbenzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
SMILESCCOC(=O)c1ccccc1N.O=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2.C9H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-12-9(11)7-5-3-4-6-8(7)10/h1-9H,10H2;3-6H,2,10H2,1H3
InChIKeyBHYCGSVIRCHAMC-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.88
Rot. Bonds5

About benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate

benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate (PubChem CID 157354656) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate.

Molecular Properties

Compound Namebenzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
PubChem CID157354656
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
SMILESCCOC(=O)c1ccccc1N.O=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2.C9H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-12-9(11)7-5-3-4-6-8(7)10/h1-9H,10H2;3-6H,2,10H2,1H3
InChIKeyBHYCGSVIRCHAMC-UHFFFAOYSA-N
XLogP3.88
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid
CID 161330561
ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 115935077
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl pyridine-3-carboxylate
CID 141114966

Frequently Asked Questions

What is the IUPAC name of benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate?
The IUPAC name of benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate (CID 157354656) is benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate.
What is the SMILES notation for benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate?
The canonical SMILES for benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate is CCOC(=O)c1ccccc1N.O=C(OCc1ccccc1)c1cccnc1.
What is the InChIKey of benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate?
The InChIKey is BHYCGSVIRCHAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C9H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-12-9(11)7-5-3-4-6-8(7)10/h1-9H,10H2;3-6H,2,10H2,1H3.
What are the key properties of benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate?
benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate has a molecular weight of 378.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate is sourced from PubChem (CID 157354656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).