1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid

C15H20INO2 — CID 114083273

IUPAC1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1ccc(I)cc1
InChIInChI=1S/C15H20INO2/c1-10-9-13(15(18)19)7-8-17(10)11(2)12-3-5-14(16)6-4-12/h3-6,10-11,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyXHPXKLUMUUSDGD-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.54
Rot. Bonds3

About 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 114083273) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID114083273
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1ccc(I)cc1
InChIInChI=1S/C15H20INO2/c1-10-9-13(15(18)19)7-8-17(10)11(2)12-3-5-14(16)6-4-12/h3-6,10-11,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyXHPXKLUMUUSDGD-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-hydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745542
1-[1-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745286
1-[1-(furan-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745373
1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 107711644
(2S)-1-[(1S)-1-(4-iodophenyl)ethyl]-2-methylpiperidine
CID 59890825
1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745319
1-[1-(4-iodophenyl)ethyl]-2-methylaziridine
CID 155022245
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745400
1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 114083057
1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid
CID 106745298
3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 114083263
2-methyl-1-[1-(methylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 106744633

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid (CID 114083273) is 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(C)c1ccc(I)cc1.
What is the InChIKey of 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is XHPXKLUMUUSDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-10-9-13(15(18)19)7-8-17(10)11(2)12-3-5-14(16)6-4-12/h3-6,10-11,13H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 373.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114083273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).