(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C53H64F8N4O9 — CID 159346913

About (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 159346913) has the molecular formula C53H64F8N4O9 and a molecular weight of 1053.10 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• PubChem CID: 159346913
• Molecular Formula: C53H64F8N4O9
• Molecular Weight: 1053.10 g/mol
• Exact Mass: 1052.45
• IUPAC Name: (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F.O=C(O)C(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C27H35FN2O4.C22H27FN2O2.C2HF3O2.C2HF3O/c1-27(2,3)34-26(32)29-22(16-21-12-7-8-14-24(21)28)17-25(31)30-15-9-13-23(30)19-33-18-20-10-5-4-6-11-20;23-21-11-5-4-9-18(21)13-19(24)14-22(26)25-12-6-10-20(25)16-27-15-17-7-2-1-3-8-17;3-2(4,5)1(6)7;3-2(4,5)1-6/h4-8,10-12,14,22-23H,9,13,15-19H2,1-3H3,(H,29,32);1-5,7-9,11,19-20H,6,10,12-16,24H2;(H,6,7);1H/t22-,23+;19-,20+;;/m11../s1
• InChIKey: CVGFYZOOYCIYSW-NKBQQQJESA-N
• XLogP: 9.53
• TPSA: 177.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.10
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 159346913) is (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F.O=C(O)C(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The InChIKey is CVGFYZOOYCIYSW-NKBQQQJESA-N. The full InChI is InChI=1S/C27H35FN2O4.C22H27FN2O2.C2HF3O2.C2HF3O/c1-27(2,3)34-26(32)29-22(16-21-12-7-8-14-24(21)28)17-25(31)30-15-9-13-23(30)19-33-18-20-10-5-4-6-11-20;23-21-11-5-4-9-18(21)13-19(24)14-22(26)25-12-6-10-20(25)16-27-15-17-7-2-1-3-8-17;3-2(4,5)1(6)7;3-2(4,5)1-6/h4-8,10-12,14,22-23H,9,13,15-19H2,1-3H3,(H,29,32);1-5,7-9,11,19-20H,6,10,12-16,24H2;(H,6,7);1H/t22-,23+;19-,20+;;/m11../s1.

What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 1053.10 g/mol, XLogP of 9.53, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159346913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).