(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H20N2O5 — CID 50967946

IUPAC(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(C(=O)COc3ccccc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20N2O5/c1-12(20)18-7-13-8-19(11-17(13,10-18)16(22)23)15(21)9-24-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,22,23)/t13-,17-/m0/s1
InChIKeyDWBPWFMBJDXDTH-GUYCJALGSA-N
MW332.36 g/mol
LogP0.46
Rot. Bonds4

About (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50967946) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50967946
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(C(=O)COc3ccccc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20N2O5/c1-12(20)18-7-13-8-19(11-17(13,10-18)16(22)23)15(21)9-24-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,22,23)/t13-,17-/m0/s1
InChIKeyDWBPWFMBJDXDTH-GUYCJALGSA-N
XLogP0.46
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(3-methylphenoxy)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683781
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
(3aR,10aR)-2-[2-(3-methylphenoxy)acetyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 133115303
(3aS,7aS)-2-(2-naphthalen-2-yloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627566
(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683154
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806566
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50960898
1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-phenoxyethanone
CID 129485528

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50967946) is (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(C(=O)COc3ccccc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DWBPWFMBJDXDTH-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-12(20)18-7-13-8-19(11-17(13,10-18)16(22)23)15(21)9-24-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,22,23)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50967946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).