(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H18N2O4 — CID 50949489

IUPAC(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cccc2c1OCC2)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H18N2O4/c19-14(12-3-1-2-10-4-5-22-13(10)12)18-7-11-6-17-8-16(11,9-18)15(20)21/h1-3,11,17H,4-9H2,(H,20,21)/t11-,16-/m0/s1
InChIKeyMSJGROHBEHSAIJ-ZBEGNZNMSA-N
MW302.33 g/mol
LogP0.37
Rot. Bonds2

About (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50949489) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50949489
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cccc2c1OCC2)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H18N2O4/c19-14(12-3-1-2-10-4-5-22-13(10)12)18-7-11-6-17-8-16(11,9-18)15(20)21/h1-3,11,17H,4-9H2,(H,20,21)/t11-,16-/m0/s1
InChIKeyMSJGROHBEHSAIJ-ZBEGNZNMSA-N
XLogP0.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50949489) is (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1cccc2c1OCC2)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MSJGROHBEHSAIJ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-14(12-3-1-2-10-4-5-22-13(10)12)18-7-11-6-17-8-16(11,9-18)15(20)21/h1-3,11,17H,4-9H2,(H,20,21)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50949489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).