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

C13H17N3O4 — CID 137336536

IUPAC(3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C13H17N3O4/c1-19-10-4-14-12(15-5-10)16-6-9-7-20-3-2-13(9,8-16)11(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)/t9-,13+/m1/s1
InChIKeyRKBCJOLTGSBYIM-RNCFNFMXSA-N
MW279.30 g/mol
LogP0.41
Rot. Bonds3

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

(3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137336536) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137336536
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C13H17N3O4/c1-19-10-4-14-12(15-5-10)16-6-9-7-20-3-2-13(9,8-16)11(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)/t9-,13+/m1/s1
InChIKeyRKBCJOLTGSBYIM-RNCFNFMXSA-N
XLogP0.41
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137345259
(3S,4S)-1-(5-methoxypyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 72936986
4-(5-Methoxypyrimidin-2-yl)oxane-4-carboxylic acid
CID 84799108
(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334921
(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336913
(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341902
(3aR,7aR)-2-(5-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137345000
(3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808214
1-(5-Methoxypyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 156605503
3-[(Dimethylamino)methyl]-8-(5-methoxypyrimidin-2-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172420698

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137336536) is (3aR,7aR)-2-(5-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-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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1cnc(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is RKBCJOLTGSBYIM-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-19-10-4-14-12(15-5-10)16-6-9-7-20-3-2-13(9,8-16)11(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)/t9-,13+/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.41, 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-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137336536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).