2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate

C17H20I3NO4 — CID 170404310

IUPAC2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate
SMILESCC(=O)Oc1c(I)cc(I)c(C(=O)OC(C)(C)C2CCNCC2)c1I
InChIInChI=1S/C17H20I3NO4/c1-9(22)24-15-12(19)8-11(18)13(14(15)20)16(23)25-17(2,3)10-4-6-21-7-5-10/h8,10,21H,4-7H2,1-3H3
InChIKeyWTTUVXVDPLQZNI-UHFFFAOYSA-N
MW683.06 g/mol
LogP4.36
Rot. Bonds4

About 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate

2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate (PubChem CID 170404310) has the molecular formula C17H20I3NO4 and a molecular weight of 683.06 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate
PubChem CID170404310
Molecular FormulaC17H20I3NO4
Molecular Weight683.06 g/mol
Exact Mass682.85
IUPAC Name2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate
SMILESCC(=O)Oc1c(I)cc(I)c(C(=O)OC(C)(C)C2CCNCC2)c1I
InChIInChI=1S/C17H20I3NO4/c1-9(22)24-15-12(19)8-11(18)13(14(15)20)16(23)25-17(2,3)10-4-6-21-7-5-10/h8,10,21H,4-7H2,1-3H3
InChIKeyWTTUVXVDPLQZNI-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.06
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate (CID 170404310) is 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate is CC(=O)Oc1c(I)cc(I)c(C(=O)OC(C)(C)C2CCNCC2)c1I.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate?
The InChIKey is WTTUVXVDPLQZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20I3NO4/c1-9(22)24-15-12(19)8-11(18)13(14(15)20)16(23)25-17(2,3)10-4-6-21-7-5-10/h8,10,21H,4-7H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate?
2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate has a molecular weight of 683.06 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3-acetyloxy-2,4,6-triiodobenzoate is sourced from PubChem (CID 170404310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).