5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C14H21ClN2O — CID 153372270

IUPAC5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCCOc1ccc(N2CC3CNCC3C2)cc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-2-17-14-5-3-13(4-6-14)16-9-11-7-15-8-12(11)10-16;/h3-6,11-12,15H,2,7-10H2,1H3;1H
InChIKeyLCYVEWMUYQYWGA-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.16
Rot. Bonds3

About 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 153372270) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID153372270
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCCOc1ccc(N2CC3CNCC3C2)cc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-2-17-14-5-3-13(4-6-14)16-9-11-7-15-8-12(11)10-16;/h3-6,11-12,15H,2,7-10H2,1H3;1H
InChIKeyLCYVEWMUYQYWGA-UHFFFAOYSA-N
XLogP2.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 153372270) is 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is CCOc1ccc(N2CC3CNCC3C2)cc1.Cl.
What is the InChIKey of 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is LCYVEWMUYQYWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.ClH/c1-2-17-14-5-3-13(4-6-14)16-9-11-7-15-8-12(11)10-16;/h3-6,11-12,15H,2,7-10H2,1H3;1H.
What are the key properties of 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 268.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 153372270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).