3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C10H11F2N3O5 — CID 70972496

IUPAC3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILES[N-]=[N+]=NC(OC(=O)C1C2CCC(O2)C1C(=O)O)C(F)F
InChIInChI=1S/C10H11F2N3O5/c11-7(12)8(14-15-13)20-10(18)6-4-2-1-3(19-4)5(6)9(16)17/h3-8H,1-2H2,(H,16,17)
InChIKeyKCARAOSTTSMKJZ-UHFFFAOYSA-N
MW291.21 g/mol
LogP1.31
Rot. Bonds5

About 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 70972496) has the molecular formula C10H11F2N3O5 and a molecular weight of 291.21 g/mol. Its IUPAC name is 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID70972496
Molecular FormulaC10H11F2N3O5
Molecular Weight291.21 g/mol
Exact Mass291.07
IUPAC Name3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILES[N-]=[N+]=NC(OC(=O)C1C2CCC(O2)C1C(=O)O)C(F)F
InChIInChI=1S/C10H11F2N3O5/c11-7(12)8(14-15-13)20-10(18)6-4-2-1-3(19-4)5(6)9(16)17/h3-8H,1-2H2,(H,16,17)
InChIKeyKCARAOSTTSMKJZ-UHFFFAOYSA-N
XLogP1.31
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 70972496) is 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is [N-]=[N+]=NC(OC(=O)C1C2CCC(O2)C1C(=O)O)C(F)F.
What is the InChIKey of 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KCARAOSTTSMKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O5/c11-7(12)8(14-15-13)20-10(18)6-4-2-1-3(19-4)5(6)9(16)17/h3-8H,1-2H2,(H,16,17).
What are the key properties of 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 70972496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).