2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 155851872

IUPAC2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2O1)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-10-14-6-7-14)9-17-8-16-12-21(13-18(16)23-17)11-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,14,16-18H,6-13H2,(H,20,22);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyCSFBHIKNJBHVPP-QQBJDQAASA-N
MW428.45 g/mol
LogP2.83
Rot. Bonds6

About 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155851872) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155851872
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2O1)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-10-14-6-7-14)9-17-8-16-12-21(13-18(16)23-17)11-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,14,16-18H,6-13H2,(H,20,22);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyCSFBHIKNJBHVPP-QQBJDQAASA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(oxan-4-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171693443
2-[(2S,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155850352
2-[(2R,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(oxan-4-ylmethyl)acetamide
CID 97485890
2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)
CID 155830158
2-[(2R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(oxan-4-ylmethyl)acetamide
CID 97482739
2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155847891
2-[(2R,3aS,6aS)-5-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155855720
2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155855813
2-[(2R,3aS,6aS)-5-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 171695415
2-[(2R,3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide
CID 97484189
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155845791

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155851872) is 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(C[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2O1)NCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CSFBHIKNJBHVPP-QQBJDQAASA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-10-14-6-7-14)9-17-8-16-12-21(13-18(16)23-17)11-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,14,16-18H,6-13H2,(H,20,22);(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).