(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H29F3N2O5 — CID 155824400

IUPAC(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1C[C@@H]2COC[C@]2(COCC2CCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3.C2HF3O2/c1-13-17(14(2)23-19-13)7-20-6-16-9-22-12-18(16,10-20)11-21-8-15-4-3-5-15;3-2(4,5)1(6)7/h15-16H,3-12H2,1-2H3;(H,6,7)/t16-,18-;/m1./s1
InChIKeyWYGSRZXYJYSBKD-PHJLCXHGSA-N
MW434.46 g/mol
LogP3.19
Rot. Bonds6

About (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155824400) has the molecular formula C20H29F3N2O5 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155824400
Molecular FormulaC20H29F3N2O5
Molecular Weight434.46 g/mol
Exact Mass434.20
IUPAC Name(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1C[C@@H]2COC[C@]2(COCC2CCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3.C2HF3O2/c1-13-17(14(2)23-19-13)7-20-6-16-9-22-12-18(16,10-20)11-21-8-15-4-3-5-15;3-2(4,5)1(6)7/h15-16H,3-12H2,1-2H3;(H,6,7)/t16-,18-;/m1./s1
InChIKeyWYGSRZXYJYSBKD-PHJLCXHGSA-N
XLogP3.19
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 127021517
2-[[(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022038
(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022043
(2R,3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022092
1-[(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 127023595
(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023754
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708565
3,5-Dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 118751961
N-[[(3aS,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828511
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830170
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155833261
(3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155833292

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155824400) is (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1C[C@@H]2COC[C@]2(COCC2CCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is WYGSRZXYJYSBKD-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H28N2O3.C2HF3O2/c1-13-17(14(2)23-19-13)7-20-6-16-9-22-12-18(16,10-20)11-21-8-15-4-3-5-15;3-2(4,5)1(6)7/h15-16H,3-12H2,1-2H3;(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(cyclobutylmethoxymethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).