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

C12H15N3O4 — CID 138808214

IUPAC(3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cnc(N2C[C@@H]3COC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C12H15N3O4/c1-18-9-2-13-11(14-3-9)15-4-8-5-19-7-12(8,6-15)10(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)/t8-,12-/m1/s1
InChIKeyIKLGALCAGLOCPQ-PRHODGIISA-N
MW265.27 g/mol
LogP0.02
Rot. Bonds3

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

(3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138808214) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138808214
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cnc(N2C[C@@H]3COC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C12H15N3O4/c1-18-9-2-13-11(14-3-9)15-4-8-5-19-7-12(8,6-15)10(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)/t8-,12-/m1/s1
InChIKeyIKLGALCAGLOCPQ-PRHODGIISA-N
XLogP0.02
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aS*,6aS*)-2-(N,N-dimethylglycyl)-5-(5-methoxy-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72889134
(3aR,6aR)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72919396
(3aR,6aR)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133112344
(3aR*,6aR*)-2-ethyl-5-(5-methoxy-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133121989
(3aR,7aR)-2-(5-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336536
1-(5-Methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690924

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138808214) is (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is COc1cnc(N2C[C@@H]3COC[C@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IKLGALCAGLOCPQ-PRHODGIISA-N. The full InChI is InChI=1S/C12H15N3O4/c1-18-9-2-13-11(14-3-9)15-4-8-5-19-7-12(8,6-15)10(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)/t8-,12-/m1/s1.
What are the key properties of (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).