(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C10H13FN4 — CID 97376814

IUPAC(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cnc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIInChI=1S/C10H13FN4/c11-9-3-13-10(14-4-9)15-5-7-1-12-2-8(7)6-15/h3-4,7-8,12H,1-2,5-6H2/t7-,8+
InChIKeyRNGGDAUAYUXQHI-OCAPTIKFSA-N
MW208.24 g/mol
LogP0.27
Rot. Bonds1

About (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 97376814) has the molecular formula C10H13FN4 and a molecular weight of 208.24 g/mol. Its IUPAC name is (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID97376814
Molecular FormulaC10H13FN4
Molecular Weight208.24 g/mol
Exact Mass208.11
IUPAC Name(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cnc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIInChI=1S/C10H13FN4/c11-9-3-13-10(14-4-9)15-5-7-1-12-2-8(7)6-15/h3-4,7-8,12H,1-2,5-6H2/t7-,8+
InChIKeyRNGGDAUAYUXQHI-OCAPTIKFSA-N
XLogP0.27
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 97376814) is (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Fc1cnc(N2C[C@H]3CNC[C@H]3C2)nc1.
What is the InChIKey of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RNGGDAUAYUXQHI-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H13FN4/c11-9-3-13-10(14-4-9)15-5-7-1-12-2-8(7)6-15/h3-4,7-8,12H,1-2,5-6H2/t7-,8+.
What are the key properties of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 208.24 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97376814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).