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

C14H17ClF2N2O2 — CID 120657748

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16F2N2O2.ClH/c15-11-1-2-13(12(16)3-11)20-8-14(19)18-6-9-4-17-5-10(9)7-18;/h1-3,9-10,17H,4-8H2;1H/t9-,10+;
InChIKeyCIKZCOWGQROIIX-JMVWIVNTSA-N
MW318.75 g/mol
LogP1.44
Rot. Bonds3

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride (PubChem CID 120657748) has the molecular formula C14H17ClF2N2O2 and a molecular weight of 318.75 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
PubChem CID120657748
Molecular FormulaC14H17ClF2N2O2
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16F2N2O2.ClH/c15-11-1-2-13(12(16)3-11)20-8-14(19)18-6-9-4-17-5-10(9)7-18;/h1-3,9-10,17H,4-8H2;1H/t9-,10+;
InChIKeyCIKZCOWGQROIIX-JMVWIVNTSA-N
XLogP1.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone
CID 120659467
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471074
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 120660261
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-ethylphenoxy)ethanone;hydrochloride
CID 120659949
(2R)-4-[2-(2,4-difluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129366670
1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone
CID 139450410

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride (CID 120657748) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride is Cl.O=C(COc1ccc(F)cc1F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride?
The InChIKey is CIKZCOWGQROIIX-JMVWIVNTSA-N. The full InChI is InChI=1S/C14H16F2N2O2.ClH/c15-11-1-2-13(12(16)3-11)20-8-14(19)18-6-9-4-17-5-10(9)7-18;/h1-3,9-10,17H,4-8H2;1H/t9-,10+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride has a molecular weight of 318.75 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120657748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).