(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

C17H22N4O2 — CID 66757431

IUPAC(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)C1C[C@@H]2CN(C(=O)O)C[C@@H]2N1c1cncc(C#N)c1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)15-5-12-9-20(16(22)23)10-14(12)21(15)13-4-11(6-18)7-19-8-13/h4,7-8,12,14-15H,5,9-10H2,1-3H3,(H,22,23)/t12-,14+,15?/m1/s1
InChIKeyRTEKQVSLIAPWNH-JEIKQXNFSA-N
MW314.39 g/mol
LogP2.56
Rot. Bonds1

About (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 66757431) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID66757431
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)C1C[C@@H]2CN(C(=O)O)C[C@@H]2N1c1cncc(C#N)c1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)15-5-12-9-20(16(22)23)10-14(12)21(15)13-4-11(6-18)7-19-8-13/h4,7-8,12,14-15H,5,9-10H2,1-3H3,(H,22,23)/t12-,14+,15?/m1/s1
InChIKeyRTEKQVSLIAPWNH-JEIKQXNFSA-N
XLogP2.56
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 66757431) is (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is CC(C)(C)C1C[C@@H]2CN(C(=O)O)C[C@@H]2N1c1cncc(C#N)c1.
What is the InChIKey of (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is RTEKQVSLIAPWNH-JEIKQXNFSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)15-5-12-9-20(16(22)23)10-14(12)21(15)13-4-11(6-18)7-19-8-13/h4,7-8,12,14-15H,5,9-10H2,1-3H3,(H,22,23)/t12-,14+,15?/m1/s1.
What are the key properties of (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 66757431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).