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

C13H19N3O — CID 10014220

IUPAC(3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H19N3O/c1-2-17-13-3-12(6-15-7-13)16-8-10-4-14-5-11(10)9-16/h3,6-7,10-11,14H,2,4-5,8-9H2,1H3/t10-,11+
InChIKeyGUZUKHDQICFNFX-PHIMTYICSA-N
MW233.31 g/mol
LogP1.14
Rot. Bonds3

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

(3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 10014220) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID10014220
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H19N3O/c1-2-17-13-3-12(6-15-7-13)16-8-10-4-14-5-11(10)9-16/h3,6-7,10-11,14H,2,4-5,8-9H2,1H3/t10-,11+
InChIKeyGUZUKHDQICFNFX-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 (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 10014220) is (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GUZUKHDQICFNFX-PHIMTYICSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-17-13-3-12(6-15-7-13)16-8-10-4-14-5-11(10)9-16/h3,6-7,10-11,14H,2,4-5,8-9H2,1H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(5-ethoxy-3-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 (3aS,6aR)-5-(5-ethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 10014220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).