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

C15H23ClN2O2 — CID 120663775

IUPAC(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccccc1OCCN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-18-14-4-2-3-5-15(14)19-7-6-17-10-12-8-16-9-13(12)11-17;/h2-5,12-13,16H,6-11H2,1H3;1H/t12-,13+;
InChIKeyCENDAASERWFUON-OEEJBDNKSA-N
MW298.81 g/mol
LogP1.65
Rot. Bonds5

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

(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120663775) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120663775
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccccc1OCCN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-18-14-4-2-3-5-15(14)19-7-6-17-10-12-8-16-9-13(12)11-17;/h2-5,12-13,16H,6-11H2,1H3;1H/t12-,13+;
InChIKeyCENDAASERWFUON-OEEJBDNKSA-N
XLogP1.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120967173
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(2-methoxyphenoxy)ethyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905906
1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-amine;hydrochloride
CID 119910302
N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 154897828
5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916021
2-[2-(2-methoxyphenoxy)ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095390
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CID 47053041
[1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915924
(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 71262063
1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-one
CID 19794408
(2R,6R)-4-[4-(2-methoxyphenoxy)butyl]-2,6-dimethylmorpholine
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120663775) is (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccccc1OCCN1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is CENDAASERWFUON-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H22N2O2.ClH/c1-18-14-4-2-3-5-15(14)19-7-6-17-10-12-8-16-9-13(12)11-17;/h2-5,12-13,16H,6-11H2,1H3;1H/t12-,13+;.
What are the key properties of (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 298.81 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120663775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).