[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C20H24F4N2O5 — CID 155852992

IUPAC[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C18H23FN2O3.C2HF3O2/c19-16-4-2-1-3-15(16)17(22)21-9-14-10-24-13-18(14,12-21)11-20-5-7-23-8-6-20;3-2(4,5)1(6)7/h1-4,14H,5-13H2;(H,6,7)/t14-,18+;/m1./s1
InChIKeySOKUMTHUTAHDKV-CQZNTPMBSA-N
MW448.41 g/mol
LogP1.88
Rot. Bonds3

About [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155852992) has the molecular formula C20H24F4N2O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155852992
Molecular FormulaC20H24F4N2O5
Molecular Weight448.41 g/mol
Exact Mass448.16
IUPAC Name[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C18H23FN2O3.C2HF3O2/c19-16-4-2-1-3-15(16)17(22)21-9-14-10-24-13-18(14,12-21)11-20-5-7-23-8-6-20;3-2(4,5)1(6)7/h1-4,14H,5-13H2;(H,6,7)/t14-,18+;/m1./s1
InChIKeySOKUMTHUTAHDKV-CQZNTPMBSA-N
XLogP1.88
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(cyclopenten-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842714
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022420
(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155837555
[(3aS,6aS)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 124912729
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022214
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155825423
(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420502
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825719
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831344
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
CID 172911503
(2-fluorophenyl)-spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-ylmethanone
CID 162898293
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 155852992) is [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1.
What is the InChIKey of [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SOKUMTHUTAHDKV-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H23FN2O3.C2HF3O2/c19-16-4-2-1-3-15(16)17(22)21-9-14-10-24-13-18(14,12-21)11-20-5-7-23-8-6-20;3-2(4,5)1(6)7/h1-4,14H,5-13H2;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).