[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate

C19H30INO2 — CID 162508657

IUPAC[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(C2CCN(C)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30INO2/c1-12(20)18(22)23-19(15-3-5-21(2)6-4-15)16-8-13-7-14(10-16)11-17(19)9-13/h12-17H,3-11H2,1-2H3
InChIKeyQDXHEUBYZYSVBE-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.89
Rot. Bonds3

About [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate

[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate (PubChem CID 162508657) has the molecular formula C19H30INO2 and a molecular weight of 431.36 g/mol. Its IUPAC name is [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate.

Molecular Properties

Compound Name[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
PubChem CID162508657
Molecular FormulaC19H30INO2
Molecular Weight431.36 g/mol
Exact Mass431.13
IUPAC Name[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(C2CCN(C)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30INO2/c1-12(20)18(22)23-19(15-3-5-21(2)6-4-15)16-8-13-7-14(10-16)11-17(19)9-13/h12-17H,3-11H2,1-2H3
InChIKeyQDXHEUBYZYSVBE-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate?
The IUPAC name of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate (CID 162508657) is [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate.
What is the SMILES notation for [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate?
The canonical SMILES for [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate is CC(I)C(=O)OC1(C2CCN(C)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate?
The InChIKey is QDXHEUBYZYSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30INO2/c1-12(20)18(22)23-19(15-3-5-21(2)6-4-15)16-8-13-7-14(10-16)11-17(19)9-13/h12-17H,3-11H2,1-2H3.
What are the key properties of [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate?
[2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate has a molecular weight of 431.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate is sourced from PubChem (CID 162508657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).