1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

C27H28F7NO4 — CID 143517550

About 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 143517550) has the molecular formula C27H28F7NO4 and a molecular weight of 563.51 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

• Compound Name: 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
• PubChem CID: 143517550
• Molecular Formula: C27H28F7NO4
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.19
• IUPAC Name: 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
• SMILES: COC(=O)C1(C)CC2C(C)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.Cc1ccc(F)cc1
• InChI: InChI=1S/C20H21F6NO4.C7H7F/c1-10-14-7-18(2,17(29)30-3)16(28)27(14)8-15(10)31-9-11-4-12(19(21,22)23)6-13(5-11)20(24,25)26;1-6-2-4-7(8)5-3-6/h4-6,10,14-15H,7-9H2,1-3H3;2-5H,1H3
• InChIKey: QTLUGJKHAQIGBG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?

The IUPAC name of 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (CID 143517550) is 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

What is the SMILES notation for 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?

The canonical SMILES for 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is COC(=O)C1(C)CC2C(C)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.Cc1ccc(F)cc1.

What is the InChIKey of 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?

The InChIKey is QTLUGJKHAQIGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO4.C7H7F/c1-10-14-7-18(2,17(29)30-3)16(28)27(14)8-15(10)31-9-11-4-12(19(21,22)23)6-13(5-11)20(24,25)26;1-6-2-4-7(8)5-3-6/h4-6,10,14-15H,7-9H2,1-3H3;2-5H,1H3.

What are the key properties of 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?

1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 563.51 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 143517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).