(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H21FN4O4 — CID 137336353

IUPAC(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(c1ncc(F)c(N3CCOCC3)n1)C2
InChIInChI=1S/C16H21FN4O4/c17-12-7-18-15(19-13(12)20-2-5-24-6-3-20)21-8-11-9-25-4-1-16(11,10-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m1/s1
InChIKeyCPVRXSVSAWDCNE-BZNIZROVSA-N
MW352.37 g/mol
LogP0.38
Rot. Bonds3

About (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137336353) has the molecular formula C16H21FN4O4 and a molecular weight of 352.37 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137336353
Molecular FormulaC16H21FN4O4
Molecular Weight352.37 g/mol
Exact Mass352.15
IUPAC Name(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(c1ncc(F)c(N3CCOCC3)n1)C2
InChIInChI=1S/C16H21FN4O4/c17-12-7-18-15(19-13(12)20-2-5-24-6-3-20)21-8-11-9-25-4-1-16(11,10-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m1/s1
InChIKeyCPVRXSVSAWDCNE-BZNIZROVSA-N
XLogP0.38
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137336353) is (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(c1ncc(F)c(N3CCOCC3)n1)C2.
What is the InChIKey of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is CPVRXSVSAWDCNE-BZNIZROVSA-N. The full InChI is InChI=1S/C16H21FN4O4/c17-12-7-18-15(19-13(12)20-2-5-24-6-3-20)21-8-11-9-25-4-1-16(11,10-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137336353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).