(3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H29F3N2O6 — CID 155853803

IUPAC(3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O4.C2HF3O2/c1-14-6-17(19-24-14)8-20-7-16-10-23-13-18(16,11-20)12-22-9-15-2-4-21-5-3-15;3-2(4,5)1(6)7/h6,15-16H,2-5,7-13H2,1H3;(H,6,7)/t16-,18-;/m1./s1
InChIKeyMBFUYXCTRCYNTL-PHJLCXHGSA-N
MW450.45 g/mol
LogP2.51
Rot. Bonds6

About (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155853803) has the molecular formula C20H29F3N2O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155853803
Molecular FormulaC20H29F3N2O6
Molecular Weight450.45 g/mol
Exact Mass450.20
IUPAC Name(3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O4.C2HF3O2/c1-14-6-17(19-24-14)8-20-7-16-10-23-13-18(16,11-20)12-22-9-15-2-4-21-5-3-15;3-2(4,5)1(6)7/h6,15-16H,2-5,7-13H2,1H3;(H,6,7)/t16-,18-;/m1./s1
InChIKeyMBFUYXCTRCYNTL-PHJLCXHGSA-N
XLogP2.51
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155853803) is (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1cc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is MBFUYXCTRCYNTL-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H28N2O4.C2HF3O2/c1-14-6-17(19-24-14)8-20-7-16-10-23-13-18(16,11-20)12-22-9-15-2-4-21-5-3-15;3-2(4,5)1(6)7/h6,15-16H,2-5,7-13H2,1H3;(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 450.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).