(3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid

C7H9N3O5 — CID 101230634

IUPAC(3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)NC[C@H]2ON=C(C(=O)O)[C@H]21
InChIInChI=1S/C7H9N3O5/c8-7(6(13)14)3-2(1-9-7)15-10-4(3)5(11)12/h2-3,9H,1,8H2,(H,11,12)(H,13,14)/t2-,3+,7-/m1/s1
InChIKeyZDBYURJNJBGUNJ-YOVSGAGISA-N
MW215.16 g/mol
LogP-2.22
Rot. Bonds2

About (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid

(3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid (PubChem CID 101230634) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
PubChem CID101230634
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Name(3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)NC[C@H]2ON=C(C(=O)O)[C@H]21
InChIInChI=1S/C7H9N3O5/c8-7(6(13)14)3-2(1-9-7)15-10-4(3)5(11)12/h2-3,9H,1,8H2,(H,11,12)(H,13,14)/t2-,3+,7-/m1/s1
InChIKeyZDBYURJNJBGUNJ-YOVSGAGISA-N
XLogP-2.22
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
The IUPAC name of (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid (CID 101230634) is (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid.
What is the SMILES notation for (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
The canonical SMILES for (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid is N[C@@]1(C(=O)O)NC[C@H]2ON=C(C(=O)O)[C@H]21.
What is the InChIKey of (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
The InChIKey is ZDBYURJNJBGUNJ-YOVSGAGISA-N. The full InChI is InChI=1S/C7H9N3O5/c8-7(6(13)14)3-2(1-9-7)15-10-4(3)5(11)12/h2-3,9H,1,8H2,(H,11,12)(H,13,14)/t2-,3+,7-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
(3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid has a molecular weight of 215.16 g/mol, XLogP of -2.22, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-amino-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid is sourced from PubChem (CID 101230634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).