(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H20FN5O2 — CID 72849868

IUPAC(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CNC[C@@H]1CN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C15H20FN5O2/c16-11-6-18-14(19-12(11)20-3-1-2-4-20)21-7-10-5-17-8-15(10,9-21)13(22)23/h6,10,17H,1-5,7-9H2,(H,22,23)/t10-,15-/m1/s1
InChIKeyBVAFZMDWUHADLQ-MEBBXXQBSA-N
MW321.36 g/mol
LogP0.33
Rot. Bonds3

About (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72849868) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72849868
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Name(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CNC[C@@H]1CN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C15H20FN5O2/c16-11-6-18-14(19-12(11)20-3-1-2-4-20)21-7-10-5-17-8-15(10,9-21)13(22)23/h6,10,17H,1-5,7-9H2,(H,22,23)/t10-,15-/m1/s1
InChIKeyBVAFZMDWUHADLQ-MEBBXXQBSA-N
XLogP0.33
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72849868) is (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CNC[C@@H]1CN(c1ncc(F)c(N3CCCC3)n1)C2.
What is the InChIKey of (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BVAFZMDWUHADLQ-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H20FN5O2/c16-11-6-18-14(19-12(11)20-3-1-2-4-20)21-7-10-5-17-8-15(10,9-21)13(22)23/h6,10,17H,1-5,7-9H2,(H,22,23)/t10-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72849868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).