(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H18N4O4 — CID 50949880

IUPAC(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cccc4nonc34)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H18N4O4/c1-10(21)20-7-12-6-19(8-16(12,9-20)15(22)23)5-11-3-2-4-13-14(11)18-24-17-13/h2-4,12H,5-9H2,1H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyAZWYNRIGPIMCFA-MLGOLLRUSA-N
MW330.34 g/mol
LogP0.59
Rot. Bonds3

About (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50949880) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50949880
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cccc4nonc34)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H18N4O4/c1-10(21)20-7-12-6-19(8-16(12,9-20)15(22)23)5-11-3-2-4-13-14(11)18-24-17-13/h2-4,12H,5-9H2,1H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyAZWYNRIGPIMCFA-MLGOLLRUSA-N
XLogP0.59
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50949880) is (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(Cc3cccc4nonc34)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is AZWYNRIGPIMCFA-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10(21)20-7-12-6-19(8-16(12,9-20)15(22)23)5-11-3-2-4-13-14(11)18-24-17-13/h2-4,12H,5-9H2,1H3,(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50949880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).