(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155843394

IUPAC(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3CC3CCC3)O2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-13-19-15(12-23-13)10-21-11-16-5-6-17-18(22-16)7-8-20(17)9-14-3-2-4-14;3-2(4,5)1(6)7/h12,14,16-18H,2-11H2,1H3;(H,6,7)/t16-,17-,18-;/m0./s1
InChIKeyYBOCJDNOMOOFGY-UVJOBNTFSA-N
MW450.52 g/mol
LogP4.02
Rot. Bonds6

About (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155843394) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155843394
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3CC3CCC3)O2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-13-19-15(12-23-13)10-21-11-16-5-6-17-18(22-16)7-8-20(17)9-14-3-2-4-14;3-2(4,5)1(6)7/h12,14,16-18H,2-11H2,1H3;(H,6,7)/t16-,17-,18-;/m0./s1
InChIKeyYBOCJDNOMOOFGY-UVJOBNTFSA-N
XLogP4.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-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,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155843394) is (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-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,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3CC3CCC3)O2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is YBOCJDNOMOOFGY-UVJOBNTFSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-13-19-15(12-23-13)10-21-11-16-5-6-17-18(22-16)7-8-20(17)9-14-3-2-4-14;3-2(4,5)1(6)7/h12,14,16-18H,2-11H2,1H3;(H,6,7)/t16-,17-,18-;/m0./s1.
What are the key properties of (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(cyclobutylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).