(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C13H16F3N3O2 — CID 162638125

IUPAC(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCOC[C@@]12COC[C@@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H16F3N3O2/c1-20-7-12-6-19(4-9(12)5-21-8-12)11-17-3-2-10(18-11)13(14,15)16/h2-3,9H,4-8H2,1H3/t9-,12-/m0/s1
InChIKeyUWRHMZFGQVOULF-CABZTGNLSA-N
MW303.28 g/mol
LogP1.59
Rot. Bonds3

About (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 162638125) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID162638125
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCOC[C@@]12COC[C@@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H16F3N3O2/c1-20-7-12-6-19(4-9(12)5-21-8-12)11-17-3-2-10(18-11)13(14,15)16/h2-3,9H,4-8H2,1H3/t9-,12-/m0/s1
InChIKeyUWRHMZFGQVOULF-CABZTGNLSA-N
XLogP1.59
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 162638125) is (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is COC[C@@]12COC[C@@H]1CN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is UWRHMZFGQVOULF-CABZTGNLSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-20-7-12-6-19(4-9(12)5-21-8-12)11-17-3-2-10(18-11)13(14,15)16/h2-3,9H,4-8H2,1H3/t9-,12-/m0/s1.
What are the key properties of (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 303.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 162638125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).