(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate

C10H18INO3 — CID 163518211

IUPAC(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate
SMILESCC1(C)CC(OC(=O)CI)C(C)(C)N1O
InChIInChI=1S/C10H18INO3/c1-9(2)5-7(15-8(13)6-11)10(3,4)12(9)14/h7,14H,5-6H2,1-4H3
InChIKeyYIYPBPPYVVRWQC-UHFFFAOYSA-N
MW327.16 g/mol
LogP1.99
Rot. Bonds2

About (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate

(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate (PubChem CID 163518211) has the molecular formula C10H18INO3 and a molecular weight of 327.16 g/mol. Its IUPAC name is (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate.

Molecular Properties

Compound Name(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate
PubChem CID163518211
Molecular FormulaC10H18INO3
Molecular Weight327.16 g/mol
Exact Mass327.03
IUPAC Name(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate
SMILESCC1(C)CC(OC(=O)CI)C(C)(C)N1O
InChIInChI=1S/C10H18INO3/c1-9(2)5-7(15-8(13)6-11)10(3,4)12(9)14/h7,14H,5-6H2,1-4H3
InChIKeyYIYPBPPYVVRWQC-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate?
The IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate (CID 163518211) is (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate.
What is the SMILES notation for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate?
The canonical SMILES for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate is CC1(C)CC(OC(=O)CI)C(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate?
The InChIKey is YIYPBPPYVVRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO3/c1-9(2)5-7(15-8(13)6-11)10(3,4)12(9)14/h7,14H,5-6H2,1-4H3.
What are the key properties of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate?
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate has a molecular weight of 327.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate is sourced from PubChem (CID 163518211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).