1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid

C17H23NO4 — CID 119355758

IUPAC1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-13-6-4-7-14(12-13)22-11-3-2-9-16(19)18-10-5-8-15(18)17(20)21/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H,20,21)
InChIKeyZGLMZJJTXHDQNG-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.62
Rot. Bonds7

About 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid

1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355758) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355758
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-13-6-4-7-14(12-13)22-11-3-2-9-16(19)18-10-5-8-15(18)17(20)21/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H,20,21)
InChIKeyZGLMZJJTXHDQNG-UHFFFAOYSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.62
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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Related Compounds

1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid (CID 119355758) is 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(OCCCCC(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZGLMZJJTXHDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-6-4-7-14(12-13)22-11-3-2-9-16(19)18-10-5-8-15(18)17(20)21/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid?
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).