ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride

C14H19ClINO2 — CID 52947497

IUPACethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccc(I)cc2)CCNCC1.Cl
InChIInChI=1S/C14H18INO2.ClH/c1-2-18-13(17)14(7-9-16-10-8-14)11-3-5-12(15)6-4-11;/h3-6,16H,2,7-10H2,1H3;1H
InChIKeyGOQNQFFJTXIXIP-UHFFFAOYSA-N
MW395.67 g/mol
LogP2.90
Rot. Bonds3

About ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride

ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 52947497) has the molecular formula C14H19ClINO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride
PubChem CID52947497
Molecular FormulaC14H19ClINO2
Molecular Weight395.67 g/mol
Exact Mass395.01
IUPAC Nameethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccc(I)cc2)CCNCC1.Cl
InChIInChI=1S/C14H18INO2.ClH/c1-2-18-13(17)14(7-9-16-10-8-14)11-3-5-12(15)6-4-11;/h3-6,16H,2,7-10H2,1H3;1H
InChIKeyGOQNQFFJTXIXIP-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride (CID 52947497) is ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(c2ccc(I)cc2)CCNCC1.Cl.
What is the InChIKey of ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is GOQNQFFJTXIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2.ClH/c1-2-18-13(17)14(7-9-16-10-8-14)11-3-5-12(15)6-4-11;/h3-6,16H,2,7-10H2,1H3;1H.
What are the key properties of ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride?
ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 395.67 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodophenyl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 52947497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).