2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate

C21H22N2O6 — CID 58230947

IUPAC2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C(=O)Nc1ccc(OC2CC(C(=O)OCCc3ccccc3)C2)nc1
InChIInChI=1S/C21H22N2O6/c1-27-21(26)19(24)23-16-7-8-18(22-13-16)29-17-11-15(12-17)20(25)28-10-9-14-5-3-2-4-6-14/h2-8,13,15,17H,9-12H2,1H3,(H,23,24)
InChIKeyAEBJOPPQKLWUGH-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.14
Rot. Bonds7

About 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate

2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate (PubChem CID 58230947) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
PubChem CID58230947
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C(=O)Nc1ccc(OC2CC(C(=O)OCCc3ccccc3)C2)nc1
InChIInChI=1S/C21H22N2O6/c1-27-21(26)19(24)23-16-7-8-18(22-13-16)29-17-11-15(12-17)20(25)28-10-9-14-5-3-2-4-6-14/h2-8,13,15,17H,9-12H2,1H3,(H,23,24)
InChIKeyAEBJOPPQKLWUGH-UHFFFAOYSA-N
XLogP2.14
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-(2-benzylphenoxy)-N-(6-methoxy-3-pyridinyl)acetamide
CID 4827681
[2-[(6-Methoxypyridin-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4963948
2-(2-benzylphenoxy)-N-pyridin-3-ylacetamide
CID 2569900
2-phenoxy-N-pyridin-3-ylpropanamide
CID 2897820
2-(4-methoxyphenoxy)-N-3-pyridinylpropanamide
CID 2952561
((S)-3-Methyl-1-{2-[4-(pyridin-4-ylmethoxy)-phenylamino]-ethylcarbamoyl}-butyl)-carbamic acid benzyl ester
CID 44303414
N-ethyl-N-(6-methoxy-3-pyridinyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 46883886
2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]-N-pyridin-4-ylacetamide
CID 155538548
2-(4-phenylphenoxy)-N-pyridin-3-ylacetamide
CID 2332104
2-(2-methylphenoxy)-N-3-pyridinylpropanamide
CID 2977750
N-butyl-3-oxo-4-(pyridin-2-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300169
7-((2R,5R)-2-methyl-5-phenylmorpholino)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CID 66996063

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
The IUPAC name of 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate (CID 58230947) is 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate is COC(=O)C(=O)Nc1ccc(OC2CC(C(=O)OCCc3ccccc3)C2)nc1.
What is the InChIKey of 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
The InChIKey is AEBJOPPQKLWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-21(26)19(24)23-16-7-8-18(22-13-16)29-17-11-15(12-17)20(25)28-10-9-14-5-3-2-4-6-14/h2-8,13,15,17H,9-12H2,1H3,(H,23,24).
What are the key properties of 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[[5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 58230947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).