3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid

C15H20INO2 — CID 65477435

IUPAC3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C15H20INO2/c16-14-4-1-13(2-5-14)11-17-9-7-12(8-10-17)3-6-15(18)19/h1-2,4-5,12H,3,6-11H2,(H,18,19)
InChIKeyGJQUCGZAXYYIIB-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.37
Rot. Bonds5

About 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid

3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 65477435) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
PubChem CID65477435
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C15H20INO2/c16-14-4-1-13(2-5-14)11-17-9-7-12(8-10-17)3-6-15(18)19/h1-2,4-5,12H,3,6-11H2,(H,18,19)
InChIKeyGJQUCGZAXYYIIB-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.37
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-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042871
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 65062242
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid (CID 65477435) is 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(Cc2ccc(I)cc2)CC1.
What is the InChIKey of 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is GJQUCGZAXYYIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c16-14-4-1-13(2-5-14)11-17-9-7-12(8-10-17)3-6-15(18)19/h1-2,4-5,12H,3,6-11H2,(H,18,19).
What are the key properties of 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 373.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 65477435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).