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

C19H27F3N2O3S — CID 155854294

IUPAC4-[[(3aS,6aS)-2-cyclobutyl-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(C2CCC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2OS.C2HF3O2/c1-13-18-15(10-21-13)9-20-12-17-7-3-4-14(17)8-19(11-17)16-5-2-6-16;3-2(4,5)1(6)7/h10,14,16H,2-9,11-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyCDHVSUIAMQUCGE-CVLQQERVSA-N
MW420.50 g/mol
LogP4.26
Rot. Bonds5

About 4-[[(3aS,6aS)-2-cyclobutyl-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-cyclobutyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155854294) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-2-cyclobutyl-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-cyclobutyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155854294
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name4-[[(3aS,6aS)-2-cyclobutyl-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(C2CCC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2OS.C2HF3O2/c1-13-18-15(10-21-13)9-20-12-17-7-3-4-14(17)8-19(11-17)16-5-2-6-16;3-2(4,5)1(6)7/h10,14,16H,2-9,11-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyCDHVSUIAMQUCGE-CVLQQERVSA-N
XLogP4.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-2-cyclobutyl-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-cyclobutyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155854294) is 4-[[(3aS,6aS)-2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C2CCC2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aS,6aS)-2-cyclobutyl-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 CDHVSUIAMQUCGE-CVLQQERVSA-N. The full InChI is InChI=1S/C17H26N2OS.C2HF3O2/c1-13-18-15(10-21-13)9-20-12-17-7-3-4-14(17)8-19(11-17)16-5-2-6-16;3-2(4,5)1(6)7/h10,14,16H,2-9,11-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 4-[[(3aS,6aS)-2-cyclobutyl-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-cyclobutyl-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 420.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-2-cyclobutyl-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 155854294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).