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

C16H23NO3 — CID 63721052

IUPAC4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCCCN2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-12-5-3-6-14(9-12)20-8-4-7-17-10-13(2)15(11-17)16(18)19/h3,5-6,9,13,15H,4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyYCOSEBJBEJVLGA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.42
Rot. Bonds6

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

4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 63721052) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
PubChem CID63721052
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCCCN2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-12-5-3-6-14(9-12)20-8-4-7-17-10-13(2)15(11-17)16(18)19/h3,5-6,9,13,15H,4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyYCOSEBJBEJVLGA-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-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

Related Compounds

(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
4-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 63124737
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine
CID 114961293
(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid (CID 63721052) is 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid is Cc1cccc(OCCCN2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YCOSEBJBEJVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-3-6-14(9-12)20-8-4-7-17-10-13(2)15(11-17)16(18)19/h3,5-6,9,13,15H,4,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).