(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid

C14H18INO2 — CID 100552666

IUPAC(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(I)cc1)N1CCCCC1
InChIInChI=1S/C14H18INO2/c15-12-6-4-11(5-7-12)10-13(14(17)18)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10H2,(H,17,18)/t13-/m1/s1
InChIKeyHTKYMUDBPIFICW-CYBMUJFWSA-N
MW359.21 g/mol
LogP2.77
Rot. Bonds4

About (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid

(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid (PubChem CID 100552666) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
PubChem CID100552666
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(I)cc1)N1CCCCC1
InChIInChI=1S/C14H18INO2/c15-12-6-4-11(5-7-12)10-13(14(17)18)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10H2,(H,17,18)/t13-/m1/s1
InChIKeyHTKYMUDBPIFICW-CYBMUJFWSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.77
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

3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82086532
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100553874
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82134465
3-(3-methoxyphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82087126
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2R)-1-(4-fluorophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 2502673
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100554036
1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 4317335
2-(2-azaspiro[3.5]nonan-2-yl)-3-phenylpropanoic acid
CID 79687456

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid?
The IUPAC name of (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid (CID 100552666) is (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid?
The canonical SMILES for (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid is O=C(O)[C@@H](Cc1ccc(I)cc1)N1CCCCC1.
What is the InChIKey of (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid?
The InChIKey is HTKYMUDBPIFICW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18INO2/c15-12-6-4-11(5-7-12)10-13(14(17)18)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10H2,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid?
(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid has a molecular weight of 359.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 100552666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).