(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C17H22N2O3 — CID 162627449

IUPAC(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCOc1cc(CCC(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)ccc1C
InChIInChI=1S/C17H22N2O3/c1-11-3-4-12(7-15(11)22-2)5-6-16(20)19-9-13-8-18-17(21)14(13)10-19/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyWQBSOBOBTGPEPB-UONOGXRCSA-N
MW302.37 g/mol
LogP1.14
Rot. Bonds4

About (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 162627449) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID162627449
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCOc1cc(CCC(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)ccc1C
InChIInChI=1S/C17H22N2O3/c1-11-3-4-12(7-15(11)22-2)5-6-16(20)19-9-13-8-18-17(21)14(13)10-19/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyWQBSOBOBTGPEPB-UONOGXRCSA-N
XLogP1.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 162627449) is (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is COc1cc(CCC(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)ccc1C.
What is the InChIKey of (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is WQBSOBOBTGPEPB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-3-4-12(7-15(11)22-2)5-6-16(20)19-9-13-8-18-17(21)14(13)10-19/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 302.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162627449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).