ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate

C17H18N2O2 — CID 60817282

IUPACethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCC1Cc2ccccc21
InChIInChI=1S/C17H18N2O2/c1-2-21-17(20)15-8-5-9-18-16(15)19-11-13-10-12-6-3-4-7-14(12)13/h3-9,13H,2,10-11H2,1H3,(H,18,19)
InChIKeyUZHNANXLCXXEFS-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate

ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate (PubChem CID 60817282) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
PubChem CID60817282
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nameethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCC1Cc2ccccc21
InChIInChI=1S/C17H18N2O2/c1-2-21-17(20)15-8-5-9-18-16(15)19-11-13-10-12-6-3-4-7-14(12)13/h3-9,13H,2,10-11H2,1H3,(H,18,19)
InChIKeyUZHNANXLCXXEFS-UHFFFAOYSA-N
XLogP3.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
CID 104695484
ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
CID 66407798
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyridine-3-carboxylate
CID 107389666
ethyl 2-(3-cyclopropylpropylamino)pyridine-3-carboxylate
CID 104695510
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
ethyl 2-[(2-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylate
CID 104695418
2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethylamino)-N-methylpyridine-3-carboxamide
CID 133375536
ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
CID 113414922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate (CID 60817282) is ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCC1Cc2ccccc21.
What is the InChIKey of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate?
The InChIKey is UZHNANXLCXXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-21-17(20)15-8-5-9-18-16(15)19-11-13-10-12-6-3-4-7-14(12)13/h3-9,13H,2,10-11H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate?
ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 60817282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).