1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid

C13H14FNO5 — CID 134302972

IUPAC1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)O)n2c1CC(F)C2
InChIInChI=1S/C13H14FNO5/c1-3-20-13(19)11(16)9-6(2)10(12(17)18)15-5-7(14)4-8(9)15/h7H,3-5H2,1-2H3,(H,17,18)
InChIKeyBLNNVFLZFQSVDK-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.13
Rot. Bonds4

About 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid

1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid (PubChem CID 134302972) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
PubChem CID134302972
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)O)n2c1CC(F)C2
InChIInChI=1S/C13H14FNO5/c1-3-20-13(19)11(16)9-6(2)10(12(17)18)15-5-7(14)4-8(9)15/h7H,3-5H2,1-2H3,(H,17,18)
InChIKeyBLNNVFLZFQSVDK-UHFFFAOYSA-N
XLogP1.13
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid (CID 134302972) is 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid is CCOC(=O)C(=O)c1c(C)c(C(=O)O)n2c1CC(F)C2.
What is the InChIKey of 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
The InChIKey is BLNNVFLZFQSVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-3-20-13(19)11(16)9-6(2)10(12(17)18)15-5-7(14)4-8(9)15/h7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid is sourced from PubChem (CID 134302972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).