ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate

C15H20ClNO3 — CID 70333028

IUPACethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2=CCC(Cl)C=C2)CC1
InChIInChI=1S/C15H20ClNO3/c1-2-20-15(19)12-7-9-17(10-8-12)14(18)11-3-5-13(16)6-4-11/h3-5,12-13H,2,6-10H2,1H3
InChIKeyJNQDBYLYVWXVHW-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.28
Rot. Bonds3

About ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate

ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate (PubChem CID 70333028) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate
PubChem CID70333028
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2=CCC(Cl)C=C2)CC1
InChIInChI=1S/C15H20ClNO3/c1-2-20-15(19)12-7-9-17(10-8-12)14(18)11-3-5-13(16)6-4-11/h3-5,12-13H,2,6-10H2,1H3
InChIKeyJNQDBYLYVWXVHW-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate (CID 70333028) is ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2=CCC(Cl)C=C2)CC1.
What is the InChIKey of ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is JNQDBYLYVWXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-20-15(19)12-7-9-17(10-8-12)14(18)11-3-5-13(16)6-4-11/h3-5,12-13H,2,6-10H2,1H3.
What are the key properties of ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 297.78 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorocyclohexa-1,5-diene-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 70333028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).