(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

C18H27F3N2O5 — CID 127021400

IUPAC(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
SMILESCCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3.C2HF3O2/c1-4-19-10-13-5-6-15-16(20-13)7-8-18(15)9-14-11(2)17-21-12(14)3;3-2(4,5)1(6)7/h13,15-16H,4-10H2,1-3H3;(H,6,7)/t13-,15+,16+;/m1./s1
InChIKeyHYWBJNAKQGCTJW-KHUAAREISA-N
MW408.42 g/mol
LogP3.08
Rot. Bonds5

About (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

(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 (PubChem CID 127021400) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127021400
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Name(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
SMILESCCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3.C2HF3O2/c1-4-19-10-13-5-6-15-16(20-13)7-8-18(15)9-14-11(2)17-21-12(14)3;3-2(4,5)1(6)7/h13,15-16H,4-10H2,1-3H3;(H,6,7)/t13-,15+,16+;/m1./s1
InChIKeyHYWBJNAKQGCTJW-KHUAAREISA-N
XLogP3.08
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HYWBJNAKQGCTJW-KHUAAREISA-N. The full InChI is InChI=1S/C16H26N2O3.C2HF3O2/c1-4-19-10-13-5-6-15-16(20-13)7-8-18(15)9-14-11(2)17-21-12(14)3;3-2(4,5)1(6)7/h13,15-16H,4-10H2,1-3H3;(H,6,7)/t13-,15+,16+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 408.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127021400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).