ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate

C21H24N2O7 — CID 138674232

IUPACethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)nc1C(C(=O)NOCc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H24N2O7/c1-4-28-20(25)15-11-12-16(27-3)22-18(15)17(21(26)29-5-2)19(24)23-30-13-14-9-7-6-8-10-14/h6-12,17H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyZIJHGZSPGMTVBA-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.16
Rot. Bonds10

About ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate

ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate (PubChem CID 138674232) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate
PubChem CID138674232
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)nc1C(C(=O)NOCc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H24N2O7/c1-4-28-20(25)15-11-12-16(27-3)22-18(15)17(21(26)29-5-2)19(24)23-30-13-14-9-7-6-8-10-14/h6-12,17H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyZIJHGZSPGMTVBA-UHFFFAOYSA-N
XLogP2.16
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate
CID 167153797
benzyl N-[3-(3-amino-6-methoxy-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855925
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate
CID 139618755
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate (CID 138674232) is ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate is CCOC(=O)c1ccc(OC)nc1C(C(=O)NOCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate?
The InChIKey is ZIJHGZSPGMTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-28-20(25)15-11-12-16(27-3)22-18(15)17(21(26)29-5-2)19(24)23-30-13-14-9-7-6-8-10-14/h6-12,17H,4-5,13H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate?
ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 138674232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).