trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate

C27H30F3NO4 — CID 158243292

About trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate

trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate (PubChem CID 158243292) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate
• PubChem CID: 158243292
• Molecular Formula: C27H30F3NO4
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.21
• IUPAC Name: trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate
• SMILES: CO[C@@H]([C@@H]1CCCN1)[C@H](C(=O)C[C@@]1(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H30F3NO4/c1-34-24(21-13-8-14-31-21)23(27(28,29)30)22(32)16-26(15-20(26)19-11-6-3-7-12-19)25(33)35-17-18-9-4-2-5-10-18/h2-7,9-12,20-21,23-24,31H,8,13-17H2,1H3/t20-,21+,23+,24+,26+/m1/s1
• InChIKey: GFUVYQIXLAOJHP-AQGODMAPSA-N
• XLogP: 4.81
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate (CID 158243292) is trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate is CO[C@@H]([C@@H]1CCCN1)[C@H](C(=O)C[C@@]1(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1)C(F)(F)F.

What is the InChIKey of trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate?

The InChIKey is GFUVYQIXLAOJHP-AQGODMAPSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-34-24(21-13-8-14-31-21)23(27(28,29)30)22(32)16-26(15-20(26)19-11-6-3-7-12-19)25(33)35-17-18-9-4-2-5-10-18/h2-7,9-12,20-21,23-24,31H,8,13-17H2,1H3/t20-,21+,23+,24+,26+/m1/s1.

What are the key properties of trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate?

trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 158243292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).