ethyl 4-oxoazepane-3-carboxylate;hydrochloride

C9H16ClNO3 — CID 22386148

IUPACethyl 4-oxoazepane-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNCCCC1=O.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-2-13-9(12)7-6-10-5-3-4-8(7)11;/h7,10H,2-6H2,1H3;1H
InChIKeySOYRHBVITKWFTJ-UHFFFAOYSA-N
MW221.68 g/mol
LogP0.54
Rot. Bonds2

About ethyl 4-oxoazepane-3-carboxylate;hydrochloride

ethyl 4-oxoazepane-3-carboxylate;hydrochloride (PubChem CID 22386148) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl 4-oxoazepane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-oxoazepane-3-carboxylate;hydrochloride
PubChem CID22386148
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl 4-oxoazepane-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNCCCC1=O.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-2-13-9(12)7-6-10-5-3-4-8(7)11;/h7,10H,2-6H2,1H3;1H
InChIKeySOYRHBVITKWFTJ-UHFFFAOYSA-N
XLogP0.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxoazepane-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-oxoazepane-3-carboxylate;hydrochloride (CID 22386148) is ethyl 4-oxoazepane-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-oxoazepane-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-oxoazepane-3-carboxylate;hydrochloride is CCOC(=O)C1CNCCCC1=O.Cl.
What is the InChIKey of ethyl 4-oxoazepane-3-carboxylate;hydrochloride?
The InChIKey is SOYRHBVITKWFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c1-2-13-9(12)7-6-10-5-3-4-8(7)11;/h7,10H,2-6H2,1H3;1H.
What are the key properties of ethyl 4-oxoazepane-3-carboxylate;hydrochloride?
ethyl 4-oxoazepane-3-carboxylate;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxoazepane-3-carboxylate;hydrochloride is sourced from PubChem (CID 22386148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).