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

C7H8N2O5 — CID 10536011

IUPAC(3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
SMILESO=C(O)C1=NO[C@@H]2CN[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C7H8N2O5/c10-6(11)4-3-2(1-8-4)14-9-5(3)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)/t2-,3-,4-/m1/s1
InChIKeyJMTZNIDIUDLCMK-BXXZVTAOSA-N
MW200.15 g/mol
LogP-1.50
Rot. Bonds2

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

(3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid (PubChem CID 10536011) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
PubChem CID10536011
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name(3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
SMILESO=C(O)C1=NO[C@@H]2CN[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C7H8N2O5/c10-6(11)4-3-2(1-8-4)14-9-5(3)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)/t2-,3-,4-/m1/s1
InChIKeyJMTZNIDIUDLCMK-BXXZVTAOSA-N
XLogP-1.50
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
The IUPAC name of (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid (CID 10536011) is (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid.
What is the SMILES notation for (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
The canonical SMILES for (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid is O=C(O)C1=NO[C@@H]2CN[C@@H](C(=O)O)[C@H]12.
What is the InChIKey of (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
The InChIKey is JMTZNIDIUDLCMK-BXXZVTAOSA-N. The full InChI is InChI=1S/C7H8N2O5/c10-6(11)4-3-2(1-8-4)14-9-5(3)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)/t2-,3-,4-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid?
(3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid is sourced from PubChem (CID 10536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).