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

C19H26N2O3 — CID 72894051

IUPAC(3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCCc3ccccc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H26N2O3/c1-20-11-10-16-12-21(14-19(16,13-20)18(23)24)17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,23,24)/t16-,19-/m0/s1
InChIKeyKIGGPXPYSUOZHO-LPHOPBHVSA-N
MW330.43 g/mol
LogP1.87
Rot. Bonds5

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

(3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72894051) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72894051
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCCc3ccccc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H26N2O3/c1-20-11-10-16-12-21(14-19(16,13-20)18(23)24)17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,23,24)/t16-,19-/m0/s1
InChIKeyKIGGPXPYSUOZHO-LPHOPBHVSA-N
XLogP1.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72894051) is (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)CCCc3ccccc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is KIGGPXPYSUOZHO-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-20-11-10-16-12-21(14-19(16,13-20)18(23)24)17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,23,24)/t16-,19-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72894051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).