ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate

C17H22INO3 — CID 71514462

IUPACethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2ccc(I)cc2)CC1
InChIInChI=1S/C17H22INO3/c1-2-22-17(21)14-9-11-19(12-10-14)16(20)8-5-13-3-6-15(18)7-4-13/h3-4,6-7,14H,2,5,8-12H2,1H3
InChIKeyIHIMWHOYHSNUMG-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.03
Rot. Bonds5

About ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate

ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 71514462) has the molecular formula C17H22INO3 and a molecular weight of 415.27 g/mol. Its IUPAC name is ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
PubChem CID71514462
Molecular FormulaC17H22INO3
Molecular Weight415.27 g/mol
Exact Mass415.06
IUPAC Nameethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2ccc(I)cc2)CC1
InChIInChI=1S/C17H22INO3/c1-2-22-17(21)14-9-11-19(12-10-14)16(20)8-5-13-3-6-15(18)7-4-13/h3-4,6-7,14H,2,5,8-12H2,1H3
InChIKeyIHIMWHOYHSNUMG-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
ethyl 1-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxylate
CID 126256730
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
2-methylpropyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 91728658
ethyl 1-[3-[butanoyl(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42699660
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate (CID 71514462) is ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2ccc(I)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is IHIMWHOYHSNUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO3/c1-2-22-17(21)14-9-11-19(12-10-14)16(20)8-5-13-3-6-15(18)7-4-13/h3-4,6-7,14H,2,5,8-12H2,1H3.
What are the key properties of ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 415.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 71514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).