(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

C15H21F3N2O4 — CID 127022092

IUPAC(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
SMILESCc1noc(C)c1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2.C2HF3O2/c1-8-4-11-5-15(7-13(11)16-8)6-12-9(2)14-17-10(12)3;3-2(4,5)1(6)7/h8,11,13H,4-7H2,1-3H3;(H,6,7)/t8-,11+,13-;/m1./s1
InChIKeyYPZNBLSFRHQEMF-KSRCXIERSA-N
MW350.34 g/mol
LogP2.53
Rot. Bonds2

About (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

(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 (PubChem CID 127022092) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127022092
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name(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
SMILESCc1noc(C)c1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2.C2HF3O2/c1-8-4-11-5-15(7-13(11)16-8)6-12-9(2)14-17-10(12)3;3-2(4,5)1(6)7/h8,11,13H,4-7H2,1-3H3;(H,6,7)/t8-,11+,13-;/m1./s1
InChIKeyYPZNBLSFRHQEMF-KSRCXIERSA-N
XLogP2.53
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
CID 97369161
(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
CID 97386617
(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
CID 97459548
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
CID 98777266
5-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 122269719
(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021400
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021401
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021429
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
(3aS,5S,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021566
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 127021780
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YPZNBLSFRHQEMF-KSRCXIERSA-N. The full InChI is InChI=1S/C13H20N2O2.C2HF3O2/c1-8-4-11-5-15(7-13(11)16-8)6-12-9(2)14-17-10(12)3;3-2(4,5)1(6)7/h8,11,13H,4-7H2,1-3H3;(H,6,7)/t8-,11+,13-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 350.34 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127022092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).