(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C13H17FN4O2 — CID 97409785

IUPAC(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O
InChIInChI=1S/C13H17FN4O2/c1-20-3-2-17-6-9-7-18(8-11(9)12(17)19)13-15-4-10(14)5-16-13/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m1/s1
InChIKeyHBUUPKAQEFDFGO-KOLCDFICSA-N
MW280.30 g/mol
LogP0.16
Rot. Bonds4

About (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97409785) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97409785
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O
InChIInChI=1S/C13H17FN4O2/c1-20-3-2-17-6-9-7-18(8-11(9)12(17)19)13-15-4-10(14)5-16-13/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m1/s1
InChIKeyHBUUPKAQEFDFGO-KOLCDFICSA-N
XLogP0.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97409785) is (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is HBUUPKAQEFDFGO-KOLCDFICSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-20-3-2-17-6-9-7-18(8-11(9)12(17)19)13-15-4-10(14)5-16-13/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 280.30 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97409785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).