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

C19H25FN2O3 — CID 72929015

IUPAC(3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCCc3ccc(F)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H25FN2O3/c1-21-10-9-15-11-22(13-19(15,12-21)18(24)25)17(23)4-2-3-14-5-7-16(20)8-6-14/h5-8,15H,2-4,9-13H2,1H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyULUQCKQDVCETGK-KXBFYZLASA-N
MW348.42 g/mol
LogP2.01
Rot. Bonds5

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

(3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72929015) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72929015
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name(3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCCc3ccc(F)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H25FN2O3/c1-21-10-9-15-11-22(13-19(15,12-21)18(24)25)17(23)4-2-3-14-5-7-16(20)8-6-14/h5-8,15H,2-4,9-13H2,1H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyULUQCKQDVCETGK-KXBFYZLASA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72929015) is (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)CCCc3ccc(F)cc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is ULUQCKQDVCETGK-KXBFYZLASA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-21-10-9-15-11-22(13-19(15,12-21)18(24)25)17(23)4-2-3-14-5-7-16(20)8-6-14/h5-8,15H,2-4,9-13H2,1H3,(H,24,25)/t15-,19-/m0/s1.
What are the key properties of (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-(4-fluorophenyl)butanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72929015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).