5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C19H26N2O4 — CID 156603796

IUPAC5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CCC2CN(C(=O)C(C)(C)Oc3ccccc3)CC2(C(=O)O)C1
InChIInChI=1S/C19H26N2O4/c1-18(2,25-15-7-5-4-6-8-15)16(22)21-11-14-9-10-20(3)12-19(14,13-21)17(23)24/h4-8,14H,9-13H2,1-3H3,(H,23,24)
InChIKeyRNHTUSIPZGEHGZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.71
Rot. Bonds4

About 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 156603796) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID156603796
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CCC2CN(C(=O)C(C)(C)Oc3ccccc3)CC2(C(=O)O)C1
InChIInChI=1S/C19H26N2O4/c1-18(2,25-15-7-5-4-6-8-15)16(22)21-11-14-9-10-20(3)12-19(14,13-21)17(23)24/h4-8,14H,9-13H2,1-3H3,(H,23,24)
InChIKeyRNHTUSIPZGEHGZ-UHFFFAOYSA-N
XLogP1.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70777476
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633
(3aS,7aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70723165
(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907958
(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72905520
(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70749812
1-(4-benzoylpiperazin-1-yl)-2-methyl-2-phenoxypropan-1-one
CID 110346348
(3aS,6aS)-5-(2-methoxycarbonylbenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50970769
(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50966524
(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70783030
(3aS,7aR)-2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 86283093
N,N-diethyl-4-(2-methyl-2-phenoxypropanoyl)piperazine-1-carboxamide
CID 110346381

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 156603796) is 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CCC2CN(C(=O)C(C)(C)Oc3ccccc3)CC2(C(=O)O)C1.
What is the InChIKey of 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is RNHTUSIPZGEHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,25-15-7-5-4-6-8-15)16(22)21-11-14-9-10-20(3)12-19(14,13-21)17(23)24/h4-8,14H,9-13H2,1-3H3,(H,23,24).
What are the key properties of 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 156603796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).