2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 155847421

IUPAC2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@]12COC[C@H]1CN(C1CCC1)C2)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-19(21-10-9-16-5-2-1-3-6-16)11-20-14-22(18-7-4-8-18)12-17(20)13-24-15-20;3-2(4,5)1(6)7/h1-3,5-6,17-18H,4,7-15H2,(H,21,23);(H,6,7)/t17-,20+;/m1./s1
InChIKeyAIPGEHCFJQTTND-XLCHORMMSA-N
MW442.48 g/mol
LogP2.87
Rot. Bonds6

About 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155847421) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155847421
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@]12COC[C@H]1CN(C1CCC1)C2)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-19(21-10-9-16-5-2-1-3-6-16)11-20-14-22(18-7-4-8-18)12-17(20)13-24-15-20;3-2(4,5)1(6)7/h1-3,5-6,17-18H,4,7-15H2,(H,21,23);(H,6,7)/t17-,20+;/m1./s1
InChIKeyAIPGEHCFJQTTND-XLCHORMMSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155847421) is 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(C[C@]12COC[C@H]1CN(C1CCC1)C2)NCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is AIPGEHCFJQTTND-XLCHORMMSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-19(21-10-9-16-5-2-1-3-6-16)11-20-14-22(18-7-4-8-18)12-17(20)13-24-15-20;3-2(4,5)1(6)7/h1-3,5-6,17-18H,4,7-15H2,(H,21,23);(H,6,7)/t17-,20+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-cyclobutyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).