4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C21H31F3N2O4S — CID 127022385

IUPAC4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@]23CCC[C@@H]2CN(CC2CCOCC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2S.C2HF3O2/c1-15-20-18(12-24-15)11-23-14-19-6-2-3-17(19)10-21(13-19)9-16-4-7-22-8-5-16;3-2(4,5)1(6)7/h12,16-17H,2-11,13-14H2,1H3;(H,6,7)/t17-,19+;/m1./s1
InChIKeyXERRNXDKPGWELQ-ZFNKBKEPSA-N
MW464.55 g/mol
LogP4.13
Rot. Bonds6

About 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 127022385) has the molecular formula C21H31F3N2O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID127022385
Molecular FormulaC21H31F3N2O4S
Molecular Weight464.55 g/mol
Exact Mass464.20
IUPAC Name4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@]23CCC[C@@H]2CN(CC2CCOCC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2S.C2HF3O2/c1-15-20-18(12-24-15)11-23-14-19-6-2-3-17(19)10-21(13-19)9-16-4-7-22-8-5-16;3-2(4,5)1(6)7/h12,16-17H,2-11,13-14H2,1H3;(H,6,7)/t17-,19+;/m1./s1
InChIKeyXERRNXDKPGWELQ-ZFNKBKEPSA-N
XLogP4.13
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 127022385) is 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@@]23CCC[C@@H]2CN(CC2CCOCC2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is XERRNXDKPGWELQ-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H30N2O2S.C2HF3O2/c1-15-20-18(12-24-15)11-23-14-19-6-2-3-17(19)10-21(13-19)9-16-4-7-22-8-5-16;3-2(4,5)1(6)7/h12,16-17H,2-11,13-14H2,1H3;(H,6,7)/t17-,19+;/m1./s1.
What are the key properties of 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 464.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).