dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate

C21H27F3N2O5 — CID 102379476

About dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate

dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate (PubChem CID 102379476) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
• PubChem CID: 102379476
• Molecular Formula: C21H27F3N2O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.19
• IUPAC Name: dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
• SMILES: COC[C@@H]1CCCN1/N=C(\C[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O5/c1-29-13-15-10-7-11-26(15)25-17(21(22,23)24)12-16(14-8-5-4-6-9-14)18(19(27)30-2)20(28)31-3/h4-6,8-9,15-16,18H,7,10-13H2,1-3H3/b25-17+/t15-,16-/m0/s1
• InChIKey: PYRZVWZRLJTBKR-QPBNAJQBSA-N
• XLogP: 3.15
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

The IUPAC name of dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate (CID 102379476) is dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

The canonical SMILES for dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate is COC[C@@H]1CCCN1/N=C(\C[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC)C(F)(F)F.

What is the InChIKey of dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

The InChIKey is PYRZVWZRLJTBKR-QPBNAJQBSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-29-13-15-10-7-11-26(15)25-17(21(22,23)24)12-16(14-8-5-4-6-9-14)18(19(27)30-2)20(28)31-3/h4-6,8-9,15-16,18H,7,10-13H2,1-3H3/b25-17+/t15-,16-/m0/s1.

What are the key properties of dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate has a molecular weight of 444.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate is sourced from PubChem (CID 102379476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).