[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C22H30F3N3O5 — CID 155852226

IUPAC[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)N4CCCC4)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3.C2HF3O2/c1-15-5-4-6-17(21-15)14-25-10-7-16-13-26-19-12-23(11-18(16)19)20(24)22-8-2-3-9-22;3-2(4,5)1(6)7/h4-6,16,18-19H,2-3,7-14H2,1H3;(H,6,7)/t16-,18-,19-;/m0./s1
InChIKeyQEFNUKDPODBMEU-HDHUNYPFSA-N
MW473.49 g/mol
LogP3.09
Rot. Bonds5

About [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852226) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155852226
Molecular FormulaC22H30F3N3O5
Molecular Weight473.49 g/mol
Exact Mass473.21
IUPAC Name[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)N4CCCC4)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3.C2HF3O2/c1-15-5-4-6-17(21-15)14-25-10-7-16-13-26-19-12-23(11-18(16)19)20(24)22-8-2-3-9-22;3-2(4,5)1(6)7/h4-6,16,18-19H,2-3,7-14H2,1H3;(H,6,7)/t16-,18-,19-;/m0./s1
InChIKeyQEFNUKDPODBMEU-HDHUNYPFSA-N
XLogP3.09
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155852226) is [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)N4CCCC4)C[C@@H]23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QEFNUKDPODBMEU-HDHUNYPFSA-N. The full InChI is InChI=1S/C20H29N3O3.C2HF3O2/c1-15-5-4-6-17(21-15)14-25-10-7-16-13-26-19-12-23(11-18(16)19)20(24)22-8-2-3-9-22;3-2(4,5)1(6)7/h4-6,16,18-19H,2-3,7-14H2,1H3;(H,6,7)/t16-,18-,19-;/m0./s1.
What are the key properties of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).