5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one

C22H27N3O4 — CID 165424965

IUPAC5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CCc3cc(=O)[nH]o3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C22H27N3O4/c1-16(26)24-12-18-13-25(21(28)8-7-19-11-20(27)23-29-19)15-22(18,14-24)10-9-17-5-3-2-4-6-17/h2-6,11,18H,7-10,12-15H2,1H3,(H,23,27)/t18-,22+/m1/s1
InChIKeyXHDYPDFGIVUFBS-GCJKJVERSA-N
MW397.48 g/mol
LogP1.84
Rot. Bonds6

About 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one

5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one (PubChem CID 165424965) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
PubChem CID165424965
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CCc3cc(=O)[nH]o3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C22H27N3O4/c1-16(26)24-12-18-13-25(21(28)8-7-19-11-20(27)23-29-19)15-22(18,14-24)10-9-17-5-3-2-4-6-17/h2-6,11,18H,7-10,12-15H2,1H3,(H,23,27)/t18-,22+/m1/s1
InChIKeyXHDYPDFGIVUFBS-GCJKJVERSA-N
XLogP1.84
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one with MolForge

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Related Compounds

3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 165425532
3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 166616853
5-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyran-2-one
CID 165428270
5-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 155494221
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 164690901
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 137339113
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
3-[2-[2-ethyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 137334973
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
CID 171326134
N-cyclohexyl-3a-(2-phenylethyl)-2-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 138807668

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one (CID 165424965) is 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one is CC(=O)N1C[C@@H]2CN(C(=O)CCc3cc(=O)[nH]o3)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The InChIKey is XHDYPDFGIVUFBS-GCJKJVERSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(26)24-12-18-13-25(21(28)8-7-19-11-20(27)23-29-19)15-22(18,14-24)10-9-17-5-3-2-4-6-17/h2-6,11,18H,7-10,12-15H2,1H3,(H,23,27)/t18-,22+/m1/s1.
What are the key properties of 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one?
5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one has a molecular weight of 397.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one is sourced from PubChem (CID 165424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).