(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

C13H18I2N2O4 — CID 147933428

IUPAC(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESO=C(OC1CC2CC1C1(COC(O)C1)C2)C(I)C12NI1N2
InChIInChI=1S/C13H18I2N2O4/c14-10(13-15(16-13)17-13)11(19)21-8-2-6-1-7(8)12(3-6)4-9(18)20-5-12/h6-10,16-18H,1-5H2
InChIKeyIKHZZOSYWHVKKR-UHFFFAOYSA-N
MW520.11 g/mol
LogP1.05
Rot. Bonds3

About (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 147933428) has the molecular formula C13H18I2N2O4 and a molecular weight of 520.11 g/mol. Its IUPAC name is (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

Compound Name(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
PubChem CID147933428
Molecular FormulaC13H18I2N2O4
Molecular Weight520.11 g/mol
Exact Mass519.94
IUPAC Name(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESO=C(OC1CC2CC1C1(COC(O)C1)C2)C(I)C12NI1N2
InChIInChI=1S/C13H18I2N2O4/c14-10(13-15(16-13)17-13)11(19)21-8-2-6-1-7(8)12(3-6)4-9(18)20-5-12/h6-10,16-18H,1-5H2
InChIKeyIKHZZOSYWHVKKR-UHFFFAOYSA-N
XLogP1.05
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.11
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The IUPAC name of (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 147933428) is (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.
What is the SMILES notation for (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The canonical SMILES for (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is O=C(OC1CC2CC1C1(COC(O)C1)C2)C(I)C12NI1N2.
What is the InChIKey of (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The InChIKey is IKHZZOSYWHVKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18I2N2O4/c14-10(13-15(16-13)17-13)11(19)21-8-2-6-1-7(8)12(3-6)4-9(18)20-5-12/h6-10,16-18H,1-5H2.
What are the key properties of (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 520.11 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 147933428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).