ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride

C16H18ClNO3 — CID 70358233

IUPACethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CN(C2=Cc3ccccc32)CCC1=O.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-2-20-16(19)13-10-17(8-7-15(13)18)14-9-11-5-3-4-6-12(11)14;/h3-6,9,13H,2,7-8,10H2,1H3;1H
InChIKeyMQTASKAFWILCFK-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.37
Rot. Bonds3

About ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride

ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 70358233) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID70358233
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CN(C2=Cc3ccccc32)CCC1=O.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-2-20-16(19)13-10-17(8-7-15(13)18)14-9-11-5-3-4-6-12(11)14;/h3-6,9,13H,2,7-8,10H2,1H3;1H
InChIKeyMQTASKAFWILCFK-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride (CID 70358233) is ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CN(C2=Cc3ccccc32)CCC1=O.Cl.
What is the InChIKey of ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is MQTASKAFWILCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-2-20-16(19)13-10-17(8-7-15(13)18)14-9-11-5-3-4-6-12(11)14;/h3-6,9,13H,2,7-8,10H2,1H3;1H.
What are the key properties of ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride?
ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70358233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).