2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid

C21H25F3N2O5 — CID 146118430

About 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid

2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid (PubChem CID 146118430) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
• PubChem CID: 146118430
• Molecular Formula: C21H25F3N2O5
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.17
• IUPAC Name: 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
• SMILES: C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)COCC(=O)O
• InChI: InChI=1S/C21H25F3N2O5/c1-12-6-17-15(16(12)8-25-18(27)10-31-11-20(29)30)7-19(28)26(17)9-13-2-4-14(5-3-13)21(22,23)24/h2-5,12,15-17H,6-11H2,1H3,(H,25,27)(H,29,30)/t12-,15-,16+,17+/m0/s1
• InChIKey: IJIZBJNXZXBEKA-KKBVYLPWSA-N
• XLogP: 2.30
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid (CID 146118430) is 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid is C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)COCC(=O)O.

What is the InChIKey of 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?

The InChIKey is IJIZBJNXZXBEKA-KKBVYLPWSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c1-12-6-17-15(16(12)8-25-18(27)10-31-11-20(29)30)7-19(28)26(17)9-13-2-4-14(5-3-13)21(22,23)24/h2-5,12,15-17H,6-11H2,1H3,(H,25,27)(H,29,30)/t12-,15-,16+,17+/m0/s1.

What are the key properties of 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?

2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 442.43 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 146118430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).