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

C16H21FN4O4 — CID 154811514

IUPAC(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[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)21-8-11-1-4-25-10-16(11,9-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m0/s1
InChIKeyGURARTYMGKTZGC-MEDUHNTESA-N
MW352.37 g/mol
LogP0.38
Rot. Bonds3

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

(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811514) 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)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811514
Molecular FormulaC16H21FN4O4
Molecular Weight352.37 g/mol
Exact Mass352.15
IUPAC Name(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[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)21-8-11-1-4-25-10-16(11,9-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m0/s1
InChIKeyGURARTYMGKTZGC-MEDUHNTESA-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

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

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Related Compounds

[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 97364622
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022368
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
(3S*,4S*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid
CID 72891352
(3S)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120951
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952
[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 124787085
(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
(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340040
rel-(3aR,7aR)-2-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811834
rel-(3aR,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154812290

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811514) is (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12COCC[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)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GURARTYMGKTZGC-MEDUHNTESA-N. The full InChI is InChI=1S/C16H21FN4O4/c17-12-7-18-15(19-13(12)20-2-5-24-6-3-20)21-8-11-1-4-25-10-16(11,9-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m0/s1.
What are the key properties of (3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-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)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).