ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate

C18H17N3O4 — CID 86639628

IUPACethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(OCc1ccccc1)c1ncccc1C#N
InChIInChI=1S/C18H17N3O4/c1-2-24-17(23)11-16(22)21(18-15(12-19)9-6-10-20-18)25-13-14-7-4-3-5-8-14/h3-10H,2,11,13H2,1H3
InChIKeySHHQXHMCQLUFNO-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.37
Rot. Bonds7

About ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate

ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate (PubChem CID 86639628) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate
PubChem CID86639628
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(OCc1ccccc1)c1ncccc1C#N
InChIInChI=1S/C18H17N3O4/c1-2-24-17(23)11-16(22)21(18-15(12-19)9-6-10-20-18)25-13-14-7-4-3-5-8-14/h3-10H,2,11,13H2,1H3
InChIKeySHHQXHMCQLUFNO-UHFFFAOYSA-N
XLogP2.37
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969
2-(diethylamino)pyridine-3-carbonitrile
CID 10012430
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855591
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
2-phenylmethoxypyridine-3-carbonitrile
CID 12604511
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
2-(N-ethylanilino)pyridine-3-carbonitrile
CID 24708158
2-(4-hydroxy-N-methylanilino)pyridine-3-carbonitrile
CID 107735136
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
3-oxo-N-phenyl-N-phenylmethoxybutanamide
CID 12589379
2-[2-aminoethyl(ethyl)amino]pyridine-3-carbonitrile
CID 114900544

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate (CID 86639628) is ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate is CCOC(=O)CC(=O)N(OCc1ccccc1)c1ncccc1C#N.
What is the InChIKey of ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate?
The InChIKey is SHHQXHMCQLUFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-24-17(23)11-16(22)21(18-15(12-19)9-6-10-20-18)25-13-14-7-4-3-5-8-14/h3-10H,2,11,13H2,1H3.
What are the key properties of ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate?
ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate has a molecular weight of 339.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyano-2-pyridinyl)-phenylmethoxyamino]-3-oxopropanoate is sourced from PubChem (CID 86639628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).