(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155830020

IUPAC(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-14-2-5-19-17(20-14)24-13-18-11-21(9-16(18)10-23-12-18)8-15-3-6-22-7-4-15;3-2(4,5)1(6)7/h2,5,15-16H,3-4,6-13H2,1H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyICEAJIHMPMOTGH-CLRXKPRGSA-N
MW447.45 g/mol
LogP2.17
Rot. Bonds5

About (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155830020) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155830020
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-14-2-5-19-17(20-14)24-13-18-11-21(9-16(18)10-23-12-18)8-15-3-6-22-7-4-15;3-2(4,5)1(6)7/h2,5,15-16H,3-4,6-13H2,1H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyICEAJIHMPMOTGH-CLRXKPRGSA-N
XLogP2.17
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-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 (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155830020) is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@]23COC[C@H]2CN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is ICEAJIHMPMOTGH-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-14-2-5-19-17(20-14)24-13-18-11-21(9-16(18)10-23-12-18)8-15-3-6-22-7-4-15;3-2(4,5)1(6)7/h2,5,15-16H,3-4,6-13H2,1H3;(H,6,7)/t16-,18+;/m1./s1.
What are the key properties of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).