(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H19N3O — CID 114042532

IUPAC(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCOc1cccnc1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H19N3O/c1-2-17-12-4-3-5-15-13(12)16-8-10-6-14-7-11(10)9-16/h3-5,10-11,14H,2,6-9H2,1H3/t10-,11+
InChIKeyFXXAKDWXBCIXKX-PHIMTYICSA-N
MW233.31 g/mol
LogP1.14
Rot. Bonds3

About (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042532) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042532
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCOc1cccnc1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H19N3O/c1-2-17-12-4-3-5-15-13(12)16-8-10-6-14-7-11(10)9-16/h3-5,10-11,14H,2,6-9H2,1H3/t10-,11+
InChIKeyFXXAKDWXBCIXKX-PHIMTYICSA-N
XLogP1.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042532) is (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCOc1cccnc1N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is FXXAKDWXBCIXKX-PHIMTYICSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-17-12-4-3-5-15-13(12)16-8-10-6-14-7-11(10)9-16/h3-5,10-11,14H,2,6-9H2,1H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 233.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).