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

C14H16Cl2N2O2 — CID 120659713

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)cc(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16Cl2N2O2/c15-11-1-12(16)3-13(2-11)20-8-14(19)18-6-9-4-17-5-10(9)7-18/h1-3,9-10,17H,4-8H2/t9-,10+
InChIKeyPEQDWNNUAAELSB-AOOOYVTPSA-N
MW315.20 g/mol
LogP2.05
Rot. Bonds3

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone (PubChem CID 120659713) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 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-(3,5-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone
PubChem CID120659713
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)cc(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16Cl2N2O2/c15-11-1-12(16)3-13(2-11)20-8-14(19)18-6-9-4-17-5-10(9)7-18/h1-3,9-10,17H,4-8H2/t9-,10+
InChIKeyPEQDWNNUAAELSB-AOOOYVTPSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.05
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-(3,5-dichlorophenoxy)ethanone 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-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
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-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 118555851
1-[2-(3,5-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425847
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
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-[(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
(3S)-1-[2-(3,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 38895516
2-(3,5-dichlorophenoxy)-1-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 99778261
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 120659744
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770

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-(3,5-dichlorophenoxy)ethanone?
The IUPAC name of 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) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone.
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-(3,5-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone is O=C(COc1cc(Cl)cc(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-(3,5-dichlorophenoxy)ethanone?
The InChIKey is PEQDWNNUAAELSB-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c15-11-1-12(16)3-13(2-11)20-8-14(19)18-6-9-4-17-5-10(9)7-18/h1-3,9-10,17H,4-8H2/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-(3,5-dichlorophenoxy)ethanone?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone has a molecular weight of 315.20 g/mol, XLogP of 2.05, 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-(3,5-dichlorophenoxy)ethanone is sourced from PubChem (CID 120659713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).