(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H22N2O3 — CID 70717135

IUPAC(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C3Cc4ccccc4C3)C[C@H]2C1=O
InChIInChI=1S/C18H22N2O3/c1-2-19-10-18(17(22)23)11-20(9-15(18)16(19)21)14-7-12-5-3-4-6-13(12)8-14/h3-6,14-15H,2,7-11H2,1H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyWLCUYHZYBUFBCV-MAUKXSAKSA-N
MW314.38 g/mol
LogP1.02
Rot. Bonds3

About (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70717135) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70717135
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C3Cc4ccccc4C3)C[C@H]2C1=O
InChIInChI=1S/C18H22N2O3/c1-2-19-10-18(17(22)23)11-20(9-15(18)16(19)21)14-7-12-5-3-4-6-13(12)8-14/h3-6,14-15H,2,7-11H2,1H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyWLCUYHZYBUFBCV-MAUKXSAKSA-N
XLogP1.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70717135) is (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@@]2(C(=O)O)CN(C3Cc4ccccc4C3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WLCUYHZYBUFBCV-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-19-10-18(17(22)23)11-20(9-15(18)16(19)21)14-7-12-5-3-4-6-13(12)8-14/h3-6,14-15H,2,7-11H2,1H3,(H,22,23)/t15-,18+/m0/s1.
What are the key properties of (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70717135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).