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

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

Launch Full Analysis

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).