(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate

C18H28INO2 — CID 126663925

IUPAC(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate
SMILESCCCC1(OC(=O)C(C)(I)C2CN2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28INO2/c1-3-4-18(22-16(21)17(2,19)15-10-20-15)13-6-11-5-12(8-13)9-14(18)7-11/h11-15,20H,3-10H2,1-2H3
InChIKeyNVWGGUXCTJNVCJ-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.69
Rot. Bonds5

About (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate

(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate (PubChem CID 126663925) has the molecular formula C18H28INO2 and a molecular weight of 417.33 g/mol. Its IUPAC name is (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate.

Molecular Properties

Compound Name(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate
PubChem CID126663925
Molecular FormulaC18H28INO2
Molecular Weight417.33 g/mol
Exact Mass417.12
IUPAC Name(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate
SMILESCCCC1(OC(=O)C(C)(I)C2CN2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28INO2/c1-3-4-18(22-16(21)17(2,19)15-10-20-15)13-6-11-5-12(8-13)9-14(18)7-11/h11-15,20H,3-10H2,1-2H3
InChIKeyNVWGGUXCTJNVCJ-UHFFFAOYSA-N
XLogP3.69
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate?
The IUPAC name of (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate (CID 126663925) is (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate.
What is the SMILES notation for (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate?
The canonical SMILES for (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate is CCCC1(OC(=O)C(C)(I)C2CN2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate?
The InChIKey is NVWGGUXCTJNVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28INO2/c1-3-4-18(22-16(21)17(2,19)15-10-20-15)13-6-11-5-12(8-13)9-14(18)7-11/h11-15,20H,3-10H2,1-2H3.
What are the key properties of (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate?
(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate has a molecular weight of 417.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate is sourced from PubChem (CID 126663925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).