5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C12H13F4N3O3 — CID 155836497

IUPAC5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC3COCC3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12FN3O.C2HF3O2/c11-9-1-12-10(13-2-9)14-3-7-5-15-6-8(7)4-14;3-2(4,5)1(6)7/h1-2,7-8H,3-6H2;(H,6,7)
InChIKeyUBPRFRGWFZCARA-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.33
Rot. Bonds1

About 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155836497) has the molecular formula C12H13F4N3O3 and a molecular weight of 323.25 g/mol. Its IUPAC name is 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155836497
Molecular FormulaC12H13F4N3O3
Molecular Weight323.25 g/mol
Exact Mass323.09
IUPAC Name5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC3COCC3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12FN3O.C2HF3O2/c11-9-1-12-10(13-2-9)14-3-7-5-15-6-8(7)4-14;3-2(4,5)1(6)7/h1-2,7-8H,3-6H2;(H,6,7)
InChIKeyUBPRFRGWFZCARA-UHFFFAOYSA-N
XLogP1.33
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023584
3-Fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 142475908
(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377891
(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377892
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377893
1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420473
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97423201
1-(5-Fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 104605921
(3S,4S)-1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 105579295
Methyl 1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 112703131
Methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylate
CID 112703198
1-(5-Fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 112703899

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155836497) is 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC3COCC3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is UBPRFRGWFZCARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O.C2HF3O2/c11-9-1-12-10(13-2-9)14-3-7-5-15-6-8(7)4-14;3-2(4,5)1(6)7/h1-2,7-8H,3-6H2;(H,6,7).
What are the key properties of 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 323.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).