(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate

C25H32INO4 — CID 162508248

IUPAC(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
SMILESCC(I)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(c4ccccc4)CCNCC1)(C3)C2
InChIInChI=1S/C25H32INO4/c1-17(26)21(28)30-24-14-18-11-19(15-24)13-23(12-18,16-24)22(29)31-25(7-9-27-10-8-25)20-5-3-2-4-6-20/h2-6,17-19,27H,7-16H2,1H3
InChIKeyKZAZPSWDSMJGLQ-UHFFFAOYSA-N
MW537.44 g/mol
LogP4.51
Rot. Bonds5

About (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate

(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate (PubChem CID 162508248) has the molecular formula C25H32INO4 and a molecular weight of 537.44 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
PubChem CID162508248
Molecular FormulaC25H32INO4
Molecular Weight537.44 g/mol
Exact Mass537.14
IUPAC Name(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
SMILESCC(I)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(c4ccccc4)CCNCC1)(C3)C2
InChIInChI=1S/C25H32INO4/c1-17(26)21(28)30-24-14-18-11-19(15-24)13-23(12-18,16-24)22(29)31-25(7-9-27-10-8-25)20-5-3-2-4-6-20/h2-6,17-19,27H,7-16H2,1H3
InChIKeyKZAZPSWDSMJGLQ-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate (CID 162508248) is (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate is CC(I)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(c4ccccc4)CCNCC1)(C3)C2.
What is the InChIKey of (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
The InChIKey is KZAZPSWDSMJGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32INO4/c1-17(26)21(28)30-24-14-18-11-19(15-24)13-23(12-18,16-24)22(29)31-25(7-9-27-10-8-25)20-5-3-2-4-6-20/h2-6,17-19,27H,7-16H2,1H3.
What are the key properties of (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate has a molecular weight of 537.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 162508248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).