dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C17H16FNO4 — CID 1473407

IUPACdimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CCC2
InChIInChI=1S/C17H16FNO4/c1-22-16(20)13-12-4-3-9-19(12)15(14(13)17(21)23-2)10-5-7-11(18)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyUTUFGDOXTQJLIO-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.81
Rot. Bonds3

About dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 1473407) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID1473407
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Namedimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CCC2
InChIInChI=1S/C17H16FNO4/c1-22-16(20)13-12-4-3-9-19(12)15(14(13)17(21)23-2)10-5-7-11(18)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyUTUFGDOXTQJLIO-UHFFFAOYSA-N
XLogP2.81
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 1473407) is dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is UTUFGDOXTQJLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-22-16(20)13-12-4-3-9-19(12)15(14(13)17(21)23-2)10-5-7-11(18)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 1473407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).