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

C14H17Cl2FN2O2 — CID 120659838

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16ClFN2O2.ClH/c15-12-3-11(1-2-13(12)16)20-8-14(19)18-6-9-4-17-5-10(9)7-18;/h1-3,9-10,17H,4-8H2;1H/t9-,10+;
InChIKeyVNIWRMIASCTHNO-JMVWIVNTSA-N
MW335.21 g/mol
LogP1.96
Rot. Bonds3

About 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

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 (PubChem CID 120659838) has the molecular formula C14H17Cl2FN2O2 and a molecular weight of 335.21 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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
PubChem CID120659838
Molecular FormulaC14H17Cl2FN2O2
Molecular Weight335.21 g/mol
Exact Mass334.07
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16ClFN2O2.ClH/c15-12-3-11(1-2-13(12)16)20-8-14(19)18-6-9-4-17-5-10(9)7-18;/h1-3,9-10,17H,4-8H2;1H/t9-,10+;
InChIKeyVNIWRMIASCTHNO-JMVWIVNTSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 51.96
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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride with MolForge

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone
CID 120659713
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
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
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
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 91795788
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
4-[2-(3-chloro-4-fluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119239496
2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
CID 72863341
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154743001
2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120943889
(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
CID 129487961

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-(3-chloro-4-fluorophenoxy)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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride (CID 120659838) is 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.
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-(3-chloro-4-fluorophenoxy)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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride is Cl.O=C(COc1ccc(F)c(Cl)c1)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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The InChIKey is VNIWRMIASCTHNO-JMVWIVNTSA-N. The full InChI is InChI=1S/C14H16ClFN2O2.ClH/c15-12-3-11(1-2-13(12)16)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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride?
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 has a molecular weight of 335.21 g/mol, XLogP of 1.96, 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-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120659838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).