[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 127022447

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c23-18(21-10-3-4-11-21)22-12-16-6-5-8-19(16,14-22)15-24-13-17-7-1-2-9-20-17;3-2(4,5)1(6)7/h1-2,7,9,16H,3-6,8,10-15H2;(H,6,7)/t16-,19+;/m1./s1
InChIKeyAYWAVAMKSJRSML-VWJDFLIZSA-N
MW443.47 g/mol
LogP3.55
Rot. Bonds4

About [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022447) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022447
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c23-18(21-10-3-4-11-21)22-12-16-6-5-8-19(16,14-22)15-24-13-17-7-1-2-9-20-17;3-2(4,5)1(6)7/h1-2,7,9,16H,3-6,8,10-15H2;(H,6,7)/t16-,19+;/m1./s1
InChIKeyAYWAVAMKSJRSML-VWJDFLIZSA-N
XLogP3.55
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022447) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AYWAVAMKSJRSML-VWJDFLIZSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c23-18(21-10-3-4-11-21)22-12-16-6-5-8-19(16,14-22)15-24-13-17-7-1-2-9-20-17;3-2(4,5)1(6)7/h1-2,7,9,16H,3-6,8,10-15H2;(H,6,7)/t16-,19+;/m1./s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).