(3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H25F3N2O5 — CID 155832651

IUPAC(3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CN(Cc2c(C)noc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3.C2HF3O2/c1-4-7-19-15-10-18(14-6-5-8-20-16(14)15)9-13-11(2)17-21-12(13)3;3-2(4,5)1(6)7/h4,14-16H,1,5-10H2,2-3H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyOORKPXXBGUYAMN-IFKKJYDISA-N
MW406.40 g/mol
LogP2.86
Rot. Bonds5

About (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155832651) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155832651
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name(3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CN(Cc2c(C)noc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3.C2HF3O2/c1-4-7-19-15-10-18(14-6-5-8-20-16(14)15)9-13-11(2)17-21-12(13)3;3-2(4,5)1(6)7/h4,14-16H,1,5-10H2,2-3H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyOORKPXXBGUYAMN-IFKKJYDISA-N
XLogP2.86
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(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
2-[[(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021880
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824206
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155842130
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845560
(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155850132
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849326
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171694838
3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155862443
(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848419
[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155835582
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155852638

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155832651) is (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CN(Cc2c(C)noc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is OORKPXXBGUYAMN-IFKKJYDISA-N. The full InChI is InChI=1S/C16H24N2O3.C2HF3O2/c1-4-7-19-15-10-18(14-6-5-8-20-16(14)15)9-13-11(2)17-21-12(13)3;3-2(4,5)1(6)7/h4,14-16H,1,5-10H2,2-3H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 406.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).