methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate

C24H27F3N2O4 — CID 18666901

About methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate

methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate (PubChem CID 18666901) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate
• PubChem CID: 18666901
• Molecular Formula: C24H27F3N2O4
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.19
• IUPAC Name: methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate
• SMILES: COC(=O)CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
• InChI: InChI=1S/C24H27F3N2O4/c1-33-23(32)16-29(22(31)13-17-7-9-19(10-8-17)24(25,26)27)21(18-5-3-2-4-6-18)15-28-12-11-20(30)14-28/h2-10,20-21,30H,11-16H2,1H3/t20-,21+/m0/s1
• InChIKey: BUSBLBULXHUNTL-LEWJYISDSA-N
• XLogP: 3.06
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate (CID 18666901) is methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate is COC(=O)CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.

What is the InChIKey of methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate?

The InChIKey is BUSBLBULXHUNTL-LEWJYISDSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-33-23(32)16-29(22(31)13-17-7-9-19(10-8-17)24(25,26)27)21(18-5-3-2-4-6-18)15-28-12-11-20(30)14-28/h2-10,20-21,30H,11-16H2,1H3/t20-,21+/m0/s1.

What are the key properties of methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate?

methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate has a molecular weight of 464.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetate is sourced from PubChem (CID 18666901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).