tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C24H34FNO4 — CID 176775108

About tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 176775108) has the molecular formula C24H34FNO4 and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 176775108
• Molecular Formula: C24H34FNO4
• Molecular Weight: 419.54 g/mol
• Exact Mass: 419.25
• IUPAC Name: tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: C=Cc1cc(F)cc(C[C@H](C(=O)OC(C)(C)C)C2CCN(C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C24H34FNO4/c1-8-16-11-17(13-19(25)12-16)14-20(21(27)29-23(2,3)4)18-9-10-26(15-18)22(28)30-24(5,6)7/h8,11-13,18,20H,1,9-10,14-15H2,2-7H3/t18?,20-/m0/s1
• InChIKey: UGXBCWNUHHZIEC-IJHRGXPZSA-N
• XLogP: 5.23
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 176775108) is tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is C=Cc1cc(F)cc(C[C@H](C(=O)OC(C)(C)C)C2CCN(C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is UGXBCWNUHHZIEC-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H34FNO4/c1-8-16-11-17(13-19(25)12-16)14-20(21(27)29-23(2,3)4)18-9-10-26(15-18)22(28)30-24(5,6)7/h8,11-13,18,20H,1,9-10,14-15H2,2-7H3/t18?,20-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176775108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).