2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate

C15H19BrINO2 — CID 154609291

IUPAC2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
SMILESCC(C)(OC(=O)c1cc(I)ccc1Br)C1CCNCC1
InChIInChI=1S/C15H19BrINO2/c1-15(2,10-5-7-18-8-6-10)20-14(19)12-9-11(17)3-4-13(12)16/h3-4,9-10,18H,5-8H2,1-2H3
InChIKeyGNENJEQMELJKDR-UHFFFAOYSA-N
MW452.13 g/mol
LogP3.99
Rot. Bonds3

About 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate

2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate (PubChem CID 154609291) has the molecular formula C15H19BrINO2 and a molecular weight of 452.13 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
PubChem CID154609291
Molecular FormulaC15H19BrINO2
Molecular Weight452.13 g/mol
Exact Mass450.96
IUPAC Name2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
SMILESCC(C)(OC(=O)c1cc(I)ccc1Br)C1CCNCC1
InChIInChI=1S/C15H19BrINO2/c1-15(2,10-5-7-18-8-6-10)20-14(19)12-9-11(17)3-4-13(12)16/h3-4,9-10,18H,5-8H2,1-2H3
InChIKeyGNENJEQMELJKDR-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.13
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
CID 155605322
2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
CID 154609279
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
CID 155605314
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349
2-piperidin-4-ylpropan-2-yl 2-(dimethylamino)benzoate
CID 155075976
[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609301
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate
CID 167316164
2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
CID 155075997

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate (CID 154609291) is 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate is CC(C)(OC(=O)c1cc(I)ccc1Br)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate?
The InChIKey is GNENJEQMELJKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrINO2/c1-15(2,10-5-7-18-8-6-10)20-14(19)12-9-11(17)3-4-13(12)16/h3-4,9-10,18H,5-8H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate?
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate has a molecular weight of 452.13 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate is sourced from PubChem (CID 154609291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).