1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid

C16H24N2O2 — CID 83080124

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-4-16(15(19)20)10-5-11-18(16)12-13-6-8-14(9-7-13)17(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyFTYPIFOJTKCQID-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.58
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83080124) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83080124
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-4-16(15(19)20)10-5-11-18(16)12-13-6-8-14(9-7-13)17(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyFTYPIFOJTKCQID-UHFFFAOYSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-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 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83080124) is 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is FTYPIFOJTKCQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-16(15(19)20)10-5-11-18(16)12-13-6-8-14(9-7-13)17(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).