(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate

C21H26IN3O3 — CID 88996776

IUPAC(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(=O)I)(C5)C4)C2)nc1
InChIInChI=1S/C21H26IN3O3/c1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26/h9-10,13-17H,2-8,11H2,1H3
InChIKeyJQMILWLYJLCURF-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.87
Rot. Bonds3

About (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate

(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 88996776) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID88996776
Molecular FormulaC21H26IN3O3
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(=O)I)(C5)C4)C2)nc1
InChIInChI=1S/C21H26IN3O3/c1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26/h9-10,13-17H,2-8,11H2,1H3
InChIKeyJQMILWLYJLCURF-UHFFFAOYSA-N
XLogP3.87
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 88996776) is (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate is Cc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(=O)I)(C5)C4)C2)nc1.
What is the InChIKey of (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JQMILWLYJLCURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O3/c1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26/h9-10,13-17H,2-8,11H2,1H3.
What are the key properties of (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 495.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 88996776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).