5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid

C20H24N2O5 — CID 23798347

IUPAC5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)N(C(=O)CC(C)(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)10-16(23)22-15(18(24)25)9-14(19(26)27-4)17(22)13-7-5-12(11-21)6-8-13/h5-8,14-15,17H,9-10H2,1-4H3,(H,24,25)
InChIKeyNTXVOILRZLHVKM-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.51
Rot. Bonds4

About 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 23798347) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID23798347
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)N(C(=O)CC(C)(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)10-16(23)22-15(18(24)25)9-14(19(26)27-4)17(22)13-7-5-12(11-21)6-8-13/h5-8,14-15,17H,9-10H2,1-4H3,(H,24,25)
InChIKeyNTXVOILRZLHVKM-UHFFFAOYSA-N
XLogP2.51
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid (CID 23798347) is 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid is COC(=O)C1CC(C(=O)O)N(C(=O)CC(C)(C)C)C1c1ccc(C#N)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is NTXVOILRZLHVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)10-16(23)22-15(18(24)25)9-14(19(26)27-4)17(22)13-7-5-12(11-21)6-8-13/h5-8,14-15,17H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23798347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).