2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride

C16H24ClN3O2 — CID 120663762

IUPAC2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C[C@H]2CNC[C@H]2C1)NCCOc1ccccc1
InChIInChI=1S/C16H23N3O2.ClH/c20-16(12-19-10-13-8-17-9-14(13)11-19)18-6-7-21-15-4-2-1-3-5-15;/h1-5,13-14,17H,6-12H2,(H,18,20);1H/t13-,14+;
InChIKeyTUVCBIAICMTBOB-KAECKJJSSA-N
MW325.84 g/mol
LogP0.75
Rot. Bonds6

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

2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride (PubChem CID 120663762) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
PubChem CID120663762
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C[C@H]2CNC[C@H]2C1)NCCOc1ccccc1
InChIInChI=1S/C16H23N3O2.ClH/c20-16(12-19-10-13-8-17-9-14(13)11-19)18-6-7-21-15-4-2-1-3-5-15;/h1-5,13-14,17H,6-12H2,(H,18,20);1H/t13-,14+;
InChIKeyTUVCBIAICMTBOB-KAECKJJSSA-N
XLogP0.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride with MolForge

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Related Compounds

2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119905333
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-benzylacetamide;hydrochloride
CID 120663951
1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63030488
2-(3-aminopiperidin-1-yl)-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119910163
2-(azetidin-3-yl)-N-(2-phenoxyethyl)acetamide
CID 64609991
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 81493988
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080
2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 60537932
2-(azetidin-3-ylmethylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 66290707
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120902
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-fluorophenyl)acetamide;hydrochloride
CID 120663957
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenoxyethyl)acetamide
CID 51146551

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride (CID 120663762) is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride is Cl.O=C(CN1C[C@H]2CNC[C@H]2C1)NCCOc1ccccc1.
What is the InChIKey of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride?
The InChIKey is TUVCBIAICMTBOB-KAECKJJSSA-N. The full InChI is InChI=1S/C16H23N3O2.ClH/c20-16(12-19-10-13-8-17-9-14(13)11-19)18-6-7-21-15-4-2-1-3-5-15;/h1-5,13-14,17H,6-12H2,(H,18,20);1H/t13-,14+;.
What are the key properties of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride?
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride is sourced from PubChem (CID 120663762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).