[(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate

C11H19IN2O3 — CID 129145500

IUPAC[(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate
SMILESCC(I)(C(=O)OC1CCC[C@@]1(C)O)C1(N)CN1
InChIInChI=1S/C11H19IN2O3/c1-9(16)5-3-4-7(9)17-8(15)10(2,12)11(13)6-14-11/h7,14,16H,3-6,13H2,1-2H3/t7?,9-,10?,11?/m1/s1
InChIKeyCWHYAPNROZRNRB-DOQBQQKUSA-N
MW354.19 g/mol
LogP0.28
Rot. Bonds3

About [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate

[(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate (PubChem CID 129145500) has the molecular formula C11H19IN2O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate
PubChem CID129145500
Molecular FormulaC11H19IN2O3
Molecular Weight354.19 g/mol
Exact Mass354.04
IUPAC Name[(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate
SMILESCC(I)(C(=O)OC1CCC[C@@]1(C)O)C1(N)CN1
InChIInChI=1S/C11H19IN2O3/c1-9(16)5-3-4-7(9)17-8(15)10(2,12)11(13)6-14-11/h7,14,16H,3-6,13H2,1-2H3/t7?,9-,10?,11?/m1/s1
InChIKeyCWHYAPNROZRNRB-DOQBQQKUSA-N
XLogP0.28
TPSA94.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate?
The IUPAC name of [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate (CID 129145500) is [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate.
What is the SMILES notation for [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate?
The canonical SMILES for [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate is CC(I)(C(=O)OC1CCC[C@@]1(C)O)C1(N)CN1.
What is the InChIKey of [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate?
The InChIKey is CWHYAPNROZRNRB-DOQBQQKUSA-N. The full InChI is InChI=1S/C11H19IN2O3/c1-9(16)5-3-4-7(9)17-8(15)10(2,12)11(13)6-14-11/h7,14,16H,3-6,13H2,1-2H3/t7?,9-,10?,11?/m1/s1.
What are the key properties of [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate?
[(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate has a molecular weight of 354.19 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-methylcyclopentyl] 2-(2-aminoaziridin-2-yl)-2-iodopropanoate is sourced from PubChem (CID 129145500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).