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

C20H26N2O4 — CID 72868101

IUPAC(3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)22-11-16-10-21(17-6-8-26-9-7-17)12-20(16,13-22)19(24)25/h2-5,16-17H,6-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyOAGRWJSUVOLOOD-OXQOHEQNSA-N
MW358.44 g/mol
LogP1.63
Rot. Bonds3

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

(3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72868101) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72868101
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)22-11-16-10-21(17-6-8-26-9-7-17)12-20(16,13-22)19(24)25/h2-5,16-17H,6-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyOAGRWJSUVOLOOD-OXQOHEQNSA-N
XLogP1.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-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-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72868101) is (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccc(C(=O)N2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OAGRWJSUVOLOOD-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)22-11-16-10-21(17-6-8-26-9-7-17)12-20(16,13-22)19(24)25/h2-5,16-17H,6-13H2,1H3,(H,24,25)/t16-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(4-methylbenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72868101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).