1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid

C21H33NO2 — CID 10215259

IUPAC1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-15-14-20(17-22)21(23)24/h10-13,20H,2-9,14-17H2,1H3,(H,23,24)
InChIKeyJXGNTXCFTVWCAS-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.89
Rot. Bonds11

About 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 10215259) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID10215259
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-15-14-20(17-22)21(23)24/h10-13,20H,2-9,14-17H2,1H3,(H,23,24)
InChIKeyJXGNTXCFTVWCAS-UHFFFAOYSA-N
XLogP4.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 10215259) is 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JXGNTXCFTVWCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-15-14-20(17-22)21(23)24/h10-13,20H,2-9,14-17H2,1H3,(H,23,24).
What are the key properties of 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.50 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10215259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).