1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate

C18H23NO5 — CID 169265710

IUPAC1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1(C)CCN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C18H23NO5/c1-3-23-16(21)18(2)10-12-19(11-9-15(18)20)17(22)24-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
InChIKeyUNNDQLPFYUPLDS-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.56
Rot. Bonds4

About 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate

1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate (PubChem CID 169265710) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
PubChem CID169265710
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1(C)CCN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C18H23NO5/c1-3-23-16(21)18(2)10-12-19(11-9-15(18)20)17(22)24-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
InChIKeyUNNDQLPFYUPLDS-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 22278861
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CID 155818759
benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
CID 122548069
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
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1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate (CID 169265710) is 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate is CCOC(=O)C1(C)CCN(C(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is UNNDQLPFYUPLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-23-16(21)18(2)10-12-19(11-9-15(18)20)17(22)24-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3.
What are the key properties of 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate?
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 169265710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).