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

C17H21N3O4 — CID 50979570

IUPAC(3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C17H21N3O4/c1-11(21)12-3-5-14(6-4-12)18-16(24)20-8-13-7-19(2)9-17(13,10-20)15(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t13-,17-/m0/s1
InChIKeyGUMNUGCJJUQXFP-GUYCJALGSA-N
MW331.37 g/mol
LogP1.37
Rot. Bonds3

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

(3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50979570) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50979570
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C17H21N3O4/c1-11(21)12-3-5-14(6-4-12)18-16(24)20-8-13-7-19(2)9-17(13,10-20)15(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t13-,17-/m0/s1
InChIKeyGUMNUGCJJUQXFP-GUYCJALGSA-N
XLogP1.37
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50966524
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479
N-(4-acetylphenyl)-2,2,6-trimethylmorpholine-4-carboxamide
CID 48630543
N-(4-acetylphenyl)-3-methylpyrrolidine-1-carboxamide
CID 61347422
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aS)-5-(2-methoxycarbonylbenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50970769
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133126004
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122084795

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50979570) is (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)c1ccc(NC(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GUMNUGCJJUQXFP-GUYCJALGSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(21)12-3-5-14(6-4-12)18-16(24)20-8-13-7-19(2)9-17(13,10-20)15(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(4-acetylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50979570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).