(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C15H18FN5O4 — CID 56905188

IUPAC(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12
InChIInChI=1S/C15H18FN5O4/c16-10-5-17-14(19-11(10)20-1-3-25-4-2-20)21-6-9-12(22)18-7-15(9,8-21)13(23)24/h5,9H,1-4,6-8H2,(H,18,22)(H,23,24)/t9-,15+/m0/s1
InChIKeyPLKKSWWKGJGWTE-BJOHPYRUSA-N
MW351.34 g/mol
LogP-0.91
Rot. Bonds3

About (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56905188) has the molecular formula C15H18FN5O4 and a molecular weight of 351.34 g/mol. Its IUPAC name is (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56905188
Molecular FormulaC15H18FN5O4
Molecular Weight351.34 g/mol
Exact Mass351.13
IUPAC Name(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12
InChIInChI=1S/C15H18FN5O4/c16-10-5-17-14(19-11(10)20-1-3-25-4-2-20)21-6-9-12(22)18-7-15(9,8-21)13(23)24/h5,9H,1-4,6-8H2,(H,18,22)(H,23,24)/t9-,15+/m0/s1
InChIKeyPLKKSWWKGJGWTE-BJOHPYRUSA-N
XLogP-0.91
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56905188) is (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is O=C1NC[C@@]2(C(=O)O)CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is PLKKSWWKGJGWTE-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H18FN5O4/c16-10-5-17-14(19-11(10)20-1-3-25-4-2-20)21-6-9-12(22)18-7-15(9,8-21)13(23)24/h5,9H,1-4,6-8H2,(H,18,22)(H,23,24)/t9-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 351.34 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56905188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).