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

C13H16FN3O4 — CID 137345259

IUPAC(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1nc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C13H16FN3O4/c1-20-10-9(14)4-15-12(16-10)17-5-8-6-21-3-2-13(8,7-17)11(18)19/h4,8H,2-3,5-7H2,1H3,(H,18,19)/t8-,13+/m1/s1
InChIKeyBJHPYZGPFOLADJ-OQPBUACISA-N
MW297.29 g/mol
LogP0.55
Rot. Bonds3

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

(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137345259) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137345259
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1nc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C13H16FN3O4/c1-20-10-9(14)4-15-12(16-10)17-5-8-6-21-3-2-13(8,7-17)11(18)19/h4,8H,2-3,5-7H2,1H3,(H,18,19)/t8-,13+/m1/s1
InChIKeyBJHPYZGPFOLADJ-OQPBUACISA-N
XLogP0.55
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-(5-Fluoro-4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 162376598
(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 86283027
1-(5-Fluoro-4-methoxypyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 86283122
[(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137334274
(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-(3aS,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 154811334
rel-(3aR,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154812290
8-(5-Fluoro-4-methoxy-2-pyrimidinyl)-3-[(4-hydroxy-1-piperidinyl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one formate
CID 172422830
(3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336536

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137345259) is (3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1nc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)ncc1F.
What is the InChIKey of (3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is BJHPYZGPFOLADJ-OQPBUACISA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-20-10-9(14)4-15-12(16-10)17-5-8-6-21-3-2-13(8,7-17)11(18)19/h4,8H,2-3,5-7H2,1H3,(H,18,19)/t8-,13+/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137345259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).