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

C21H31F3N2O5 — CID 127023989

IUPAC3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2C[C@H]3CCC[C@@]3(COCC3CCOCC3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3.C2HF3O2/c1-15-9-18(20-24-15)11-21-10-17-3-2-6-19(17,13-21)14-23-12-16-4-7-22-8-5-16;3-2(4,5)1(6)7/h9,16-17H,2-8,10-14H2,1H3;(H,6,7)/t17-,19+;/m1./s1
InChIKeyWDNSYTYVPQHCRF-ZFNKBKEPSA-N
MW448.48 g/mol
LogP3.66
Rot. Bonds6

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

3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 127023989) has the molecular formula C21H31F3N2O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID127023989
Molecular FormulaC21H31F3N2O5
Molecular Weight448.48 g/mol
Exact Mass448.22
IUPAC Name3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2C[C@H]3CCC[C@@]3(COCC3CCOCC3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3.C2HF3O2/c1-15-9-18(20-24-15)11-21-10-17-3-2-6-19(17,13-21)14-23-12-16-4-7-22-8-5-16;3-2(4,5)1(6)7/h9,16-17H,2-8,10-14H2,1H3;(H,6,7)/t17-,19+;/m1./s1
InChIKeyWDNSYTYVPQHCRF-ZFNKBKEPSA-N
XLogP3.66
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 127023989) is 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1cc(CN2C[C@H]3CCC[C@@]3(COCC3CCOCC3)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is WDNSYTYVPQHCRF-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H30N2O3.C2HF3O2/c1-15-9-18(20-24-15)11-21-10-17-3-2-6-19(17,13-21)14-23-12-16-4-7-22-8-5-16;3-2(4,5)1(6)7/h9,16-17H,2-8,10-14H2,1H3;(H,6,7)/t17-,19+;/m1./s1.
What are the key properties of 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 448.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).