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

C18H25NO3 — CID 46872388

IUPAC1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-2-3-4-5-17(20)15-8-6-14(7-9-15)12-19-11-10-16(13-19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22)
InChIKeyCRIIZOFEQXTGMD-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.36
Rot. Bonds8

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

1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 46872388) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID46872388
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-2-3-4-5-17(20)15-8-6-14(7-9-15)12-19-11-10-16(13-19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22)
InChIKeyCRIIZOFEQXTGMD-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 46872388) is 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CRIIZOFEQXTGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-3-4-5-17(20)15-8-6-14(7-9-15)12-19-11-10-16(13-19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22).
What are the key properties of 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46872388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).