ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

C10H13FINO3 — CID 118132081

IUPACethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(F)(I)C2
InChIInChI=1S/C10H13FINO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3
InChIKeySAVWIVHWDGPNDW-UHFFFAOYSA-N
MW341.12 g/mol
LogP1.42
Rot. Bonds2

About ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (PubChem CID 118132081) has the molecular formula C10H13FINO3 and a molecular weight of 341.12 g/mol. Its IUPAC name is ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
PubChem CID118132081
Molecular FormulaC10H13FINO3
Molecular Weight341.12 g/mol
Exact Mass340.99
IUPAC Nameethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(F)(I)C2
InChIInChI=1S/C10H13FINO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3
InChIKeySAVWIVHWDGPNDW-UHFFFAOYSA-N
XLogP1.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The IUPAC name of ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (CID 118132081) is ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is CCOC(=O)C12CCC(=O)N1CC(F)(I)C2.
What is the InChIKey of ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The InChIKey is SAVWIVHWDGPNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FINO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3.
What are the key properties of ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate has a molecular weight of 341.12 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-6-iodo-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 118132081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).