ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate

C13H23NO4 — CID 107405359

IUPACethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C13H23NO4/c1-3-18-12(16)9-11(15)10-14-7-4-5-13(2,17)6-8-14/h17H,3-10H2,1-2H3
InChIKeyLBPAMXSJCSHUDK-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.75
Rot. Bonds5

About ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate

ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate (PubChem CID 107405359) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
PubChem CID107405359
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C13H23NO4/c1-3-18-12(16)9-11(15)10-14-7-4-5-13(2,17)6-8-14/h17H,3-10H2,1-2H3
InChIKeyLBPAMXSJCSHUDK-UHFFFAOYSA-N
XLogP0.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-4-methylazepan-1-yl)-N-propylacetamide
CID 107408408
ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
CID 114172924
ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate
CID 107405958
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
2-(4-hydroxy-4-methylazepan-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 107408042
1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405344
ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 113369745
ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 63897382
ethyl 2-(7-azaspiro[3.5]nonan-7-yl)acetate
CID 71244403
ethyl 2-(azocan-1-yl)acetate
CID 25219274
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate (CID 107405359) is ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCCC(C)(O)CC1.
What is the InChIKey of ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate?
The InChIKey is LBPAMXSJCSHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-12(16)9-11(15)10-14-7-4-5-13(2,17)6-8-14/h17H,3-10H2,1-2H3.
What are the key properties of ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate?
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate has a molecular weight of 257.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate is sourced from PubChem (CID 107405359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).