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

C20H27N3O3 — CID 72902868

IUPAC(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27N3O3/c1-21-11-16-12-23(14-20(16,13-21)19(25)26)17-7-9-22(10-8-17)18(24)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,25,26)/t16-,20-/m0/s1
InChIKeyPQUBRFMBBHAWGA-JXFKEZNVSA-N
MW357.45 g/mol
LogP1.24
Rot. Bonds3

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

(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72902868) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72902868
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27N3O3/c1-21-11-16-12-23(14-20(16,13-21)19(25)26)17-7-9-22(10-8-17)18(24)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,25,26)/t16-,20-/m0/s1
InChIKeyPQUBRFMBBHAWGA-JXFKEZNVSA-N
XLogP1.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,6aR)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118738
(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120155
[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
CID 137337654
(3aR,6aR)-5-(4-chlorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72923826
(3aS,6aS)-2-cyclopentyl-5-[2-(dimethylamino)benzoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72904835
(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138127
(3aR,6aR)-2-cyclohexyl-5-(6-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86282900
[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 72849329
(3aS,6aS)-5-(2-methoxycarbonylbenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50970769
phenyl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 2822452
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 90483458

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72902868) is (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-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-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN1C[C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PQUBRFMBBHAWGA-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-21-11-16-12-23(14-20(16,13-21)19(25)26)17-7-9-22(10-8-17)18(24)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,25,26)/t16-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).