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

C11H16FNO3 — CID 137419732

IUPACethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(C)(F)C2
InChIInChI=1S/C11H16FNO3/c1-3-16-9(15)11-5-4-8(14)13(11)7-10(2,12)6-11/h3-7H2,1-2H3
InChIKeyKYKAHKWHUXLOPE-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.04
Rot. Bonds2

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

ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (PubChem CID 137419732) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
PubChem CID137419732
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Nameethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(C)(F)C2
InChIInChI=1S/C11H16FNO3/c1-3-16-9(15)11-5-4-8(14)13(11)7-10(2,12)6-11/h3-7H2,1-2H3
InChIKeyKYKAHKWHUXLOPE-UHFFFAOYSA-N
XLogP1.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The IUPAC name of ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (CID 137419732) is ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is CCOC(=O)C12CCC(=O)N1CC(C)(F)C2.
What is the InChIKey of ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The InChIKey is KYKAHKWHUXLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-3-16-9(15)11-5-4-8(14)13(11)7-10(2,12)6-11/h3-7H2,1-2H3.
What are the key properties of ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate has a molecular weight of 229.25 g/mol, XLogP of 1.04, 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-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 137419732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).