1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid

C21H25NO3 — CID 70325304

IUPAC1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(-c2ccc(OCCCN3CCCC3C(=O)O)cc2)c1
InChIInChI=1S/C21H25NO3/c1-16-5-2-6-18(15-16)17-8-10-19(11-9-17)25-14-4-13-22-12-3-7-20(22)21(23)24/h2,5-6,8-11,15,20H,3-4,7,12-14H2,1H3,(H,23,24)
InChIKeyAQDQXMOGKAZIKW-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.98
Rot. Bonds7

About 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid

1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 70325304) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
PubChem CID70325304
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(-c2ccc(OCCCN3CCCC3C(=O)O)cc2)c1
InChIInChI=1S/C21H25NO3/c1-16-5-2-6-18(15-16)17-8-10-19(11-9-17)25-14-4-13-22-12-3-7-20(22)21(23)24/h2,5-6,8-11,15,20H,3-4,7,12-14H2,1H3,(H,23,24)
InChIKeyAQDQXMOGKAZIKW-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.98
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)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908573
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183436

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid (CID 70325304) is 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid is Cc1cccc(-c2ccc(OCCCN3CCCC3C(=O)O)cc2)c1.
What is the InChIKey of 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AQDQXMOGKAZIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16-5-2-6-18(15-16)17-8-10-19(11-9-17)25-14-4-13-22-12-3-7-20(22)21(23)24/h2,5-6,8-11,15,20H,3-4,7,12-14H2,1H3,(H,23,24).
What are the key properties of 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid?
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).