methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

C15H12FNO3 — CID 102080376

IUPACmethyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C15H12FNO3/c1-20-15(19)13-12(9-4-6-10(16)7-5-9)11-3-2-8-17(11)14(13)18/h2-8,12-13H,1H3
InChIKeyGQCHWMPSFFCGRW-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.20
Rot. Bonds2

About methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (PubChem CID 102080376) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
PubChem CID102080376
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Namemethyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C15H12FNO3/c1-20-15(19)13-12(9-4-6-10(16)7-5-9)11-3-2-8-17(11)14(13)18/h2-8,12-13H,1H3
InChIKeyGQCHWMPSFFCGRW-UHFFFAOYSA-N
XLogP2.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (CID 102080376) is methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is COC(=O)C1C(=O)n2cccc2C1c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The InChIKey is GQCHWMPSFFCGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c1-20-15(19)13-12(9-4-6-10(16)7-5-9)11-3-2-8-17(11)14(13)18/h2-8,12-13H,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate has a molecular weight of 273.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is sourced from PubChem (CID 102080376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).