(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate

C14H17IN2O4 — CID 163515401

IUPAC(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate
SMILESO=C(OC1CC2CC1CC21CCOC1=O)C(I)C12NC1N2
InChIInChI=1S/C14H17IN2O4/c15-9(14-11(16-14)17-14)10(18)21-8-4-7-3-6(8)5-13(7)1-2-20-12(13)19/h6-9,11,16-17H,1-5H2
InChIKeyDGHCAVCCDWVPAJ-UHFFFAOYSA-N
MW404.20 g/mol
LogP0.29
Rot. Bonds3

About (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate

(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate (PubChem CID 163515401) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate.

Molecular Properties

Compound Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate
PubChem CID163515401
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate
SMILESO=C(OC1CC2CC1CC21CCOC1=O)C(I)C12NC1N2
InChIInChI=1S/C14H17IN2O4/c15-9(14-11(16-14)17-14)10(18)21-8-4-7-3-6(8)5-13(7)1-2-20-12(13)19/h6-9,11,16-17H,1-5H2
InChIKeyDGHCAVCCDWVPAJ-UHFFFAOYSA-N
XLogP0.29
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate?
The IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate (CID 163515401) is (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate.
What is the SMILES notation for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate?
The canonical SMILES for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate is O=C(OC1CC2CC1CC21CCOC1=O)C(I)C12NC1N2.
What is the InChIKey of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate?
The InChIKey is DGHCAVCCDWVPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c15-9(14-11(16-14)17-14)10(18)21-8-4-7-3-6(8)5-13(7)1-2-20-12(13)19/h6-9,11,16-17H,1-5H2.
What are the key properties of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate?
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate has a molecular weight of 404.20 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate is sourced from PubChem (CID 163515401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).