3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 155864519

About 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155864519) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 155864519
• Molecular Formula: C21H30F3N3O5
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.21
• IUPAC Name: 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(CCOCc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3O3.C2HF3O2/c1-21(2)19(23)20-10-16-14-25-18-12-22(11-17(16)18)8-9-24-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3,(H,20,23);(H,6,7)/t16-,17-,18-;/m1./s1
• InChIKey: HMAIPTLLPUWISO-IIUXMCBISA-N
• XLogP: 2.05
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155864519) is 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(CCOCc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The InChIKey is HMAIPTLLPUWISO-IIUXMCBISA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-21(2)19(23)20-10-16-14-25-18-12-22(11-17(16)18)8-9-24-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3,(H,20,23);(H,6,7)/t16-,17-,18-;/m1./s1.

What are the key properties of 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).