[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride

C16H23ClN2O3 — CID 120657701

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
SMILESCOCCOc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-20-5-6-21-15-4-2-3-12(7-15)16(19)18-10-13-8-17-9-14(13)11-18;/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1H/t13-,14+;
InChIKeyXCGMBISMEBXDKW-KAECKJJSSA-N
MW326.82 g/mol
LogP1.42
Rot. Bonds5

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride (PubChem CID 120657701) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
PubChem CID120657701
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
SMILESCOCCOc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-20-5-6-21-15-4-2-3-12(7-15)16(19)18-10-13-8-17-9-14(13)11-18;/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1H/t13-,14+;
InChIKeyXCGMBISMEBXDKW-KAECKJJSSA-N
XLogP1.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666
[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 126818930
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methoxyethoxy)benzamide;hydrochloride
CID 120946250
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
CID 120659116
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 95319434
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride (CID 120657701) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride is COCCOc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
The InChIKey is XCGMBISMEBXDKW-KAECKJJSSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-20-5-6-21-15-4-2-3-12(7-15)16(19)18-10-13-8-17-9-14(13)11-18;/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1H/t13-,14+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120657701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).