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

C21H23ClN2O2 — CID 120659744

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
SMILESO=C(Cc1cccc(OCc2ccc(Cl)cc2)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H23ClN2O2/c22-19-6-4-15(5-7-19)14-26-20-3-1-2-16(8-20)9-21(25)24-12-17-10-23-11-18(17)13-24/h1-8,17-18,23H,9-14H2/t17-,18+
InChIKeyZVKRNODPETWWNE-HDICACEKSA-N
MW370.88 g/mol
LogP3.14
Rot. Bonds5

About 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

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 (PubChem CID 120659744) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
PubChem CID120659744
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
SMILESO=C(Cc1cccc(OCc2ccc(Cl)cc2)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H23ClN2O2/c22-19-6-4-15(5-7-19)14-26-20-3-1-2-16(8-20)9-21(25)24-12-17-10-23-11-18(17)13-24/h1-8,17-18,23H,9-14H2/t17-,18+
InChIKeyZVKRNODPETWWNE-HDICACEKSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccc(OCc2ccc(Cl)cc2)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZVKRNODPETWWNE-HDICACEKSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-19-6-4-15(5-7-19)14-26-20-3-1-2-16(8-20)9-21(25)24-12-17-10-23-11-18(17)13-24/h1-8,17-18,23H,9-14H2/t17-,18+.
What are the key properties of 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?
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 has a molecular weight of 370.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120659744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).