2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate

C16H21I2NO3 — CID 166931063

IUPAC2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
SMILESCOc1c(I)cc(I)cc1C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C16H21I2NO3/c1-16(2,10-4-6-19-7-5-10)22-15(20)12-8-11(17)9-13(18)14(12)21-3/h8-10,19H,4-7H2,1-3H3
InChIKeyBDVTYGLORWBMGB-UHFFFAOYSA-N
MW529.16 g/mol
LogP3.84
Rot. Bonds4

About 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate

2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate (PubChem CID 166931063) has the molecular formula C16H21I2NO3 and a molecular weight of 529.16 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
PubChem CID166931063
Molecular FormulaC16H21I2NO3
Molecular Weight529.16 g/mol
Exact Mass528.96
IUPAC Name2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
SMILESCOc1c(I)cc(I)cc1C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C16H21I2NO3/c1-16(2,10-4-6-19-7-5-10)22-15(20)12-8-11(17)9-13(18)14(12)21-3/h8-10,19H,4-7H2,1-3H3
InChIKeyBDVTYGLORWBMGB-UHFFFAOYSA-N
XLogP3.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.16
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate (CID 166931063) is 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate is COc1c(I)cc(I)cc1C(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate?
The InChIKey is BDVTYGLORWBMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21I2NO3/c1-16(2,10-4-6-19-7-5-10)22-15(20)12-8-11(17)9-13(18)14(12)21-3/h8-10,19H,4-7H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate?
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate has a molecular weight of 529.16 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate is sourced from PubChem (CID 166931063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).