(3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C21H25N3O4 — CID 10894271

IUPAC(3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-13-18-16(24(14(2)25)19(13)26)10-12-23(18)21(28)17-9-6-11-22(17)20(27)15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12H2,1-2H3/t13-,16-,17-,18+/m0/s1
InChIKeyVZDDCGWIGRMTKB-XDKFSHSGSA-N
MW383.45 g/mol
LogP1.29
Rot. Bonds2

About (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 10894271) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID10894271
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-13-18-16(24(14(2)25)19(13)26)10-12-23(18)21(28)17-9-6-11-22(17)20(27)15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12H2,1-2H3/t13-,16-,17-,18+/m0/s1
InChIKeyVZDDCGWIGRMTKB-XDKFSHSGSA-N
XLogP1.29
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

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3-(4-Benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
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2-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
(S)-2-(3-oxo-3-(2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)propyl)isoindoline-1,3-dione
CID 25155839
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-phenylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511086
(3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(4-isopropyl-benzoyl)-pyrrolidine-2-carbonyl]-3-methyl-hexahydro-pyrrolo[3,2-b]pyrrol-2-one
CID 511087
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511089
{4-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 10885135
1-((S)-1-{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidin-2-yl)-ethanone
CID 10960601
(S)-1-{(S)-1-[3-((S)-2-Isobutyryl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 10961598
{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 10983495
(S)-1-{(S)-1-[3-((S)-2-Acetyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 10993820

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 10894271) is (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is VZDDCGWIGRMTKB-XDKFSHSGSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-18-16(24(14(2)25)19(13)26)10-12-23(18)21(28)17-9-6-11-22(17)20(27)15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12H2,1-2H3/t13-,16-,17-,18+/m0/s1.
What are the key properties of (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 383.45 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-4-acetyl-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 10894271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).