benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C25H27F3N2O5 — CID 11466028

About benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11466028) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 11466028
• Molecular Formula: C25H27F3N2O5
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.19
• IUPAC Name: benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)C(Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O5/c1-2-34-22(32)24(25(26,27)28,16-18-10-5-3-6-11-18)29-21(31)20-14-9-15-30(20)23(33)35-17-19-12-7-4-8-13-19/h3-8,10-13,20H,2,9,14-17H2,1H3,(H,29,31)/t20-,24?/m0/s1
• InChIKey: IDIQOLGGBOLLRQ-QHELBMECSA-N
• XLogP: 4.01
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 11466028) is benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)C(Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(F)(F)F.

What is the InChIKey of benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is IDIQOLGGBOLLRQ-QHELBMECSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-2-34-22(32)24(25(26,27)28,16-18-10-5-3-6-11-18)29-21(31)20-14-9-15-30(20)23(33)35-17-19-12-7-4-8-13-19/h3-8,10-13,20H,2,9,14-17H2,1H3,(H,29,31)/t20-,24?/m0/s1.

What are the key properties of benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-benzyl-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11466028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).