1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C23H29NO5 — CID 122036348

IUPAC1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(CN2CCC(C(=O)O)C2)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C23H29NO5/c1-3-27-22-14-18(15-24-11-10-19(16-24)23(25)26)6-9-21(22)29-13-12-28-20-7-4-17(2)5-8-20/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,25,26)
InChIKeyUBWWLMVRNCXEBV-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.76
Rot. Bonds10

About 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122036348) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID122036348
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(CN2CCC(C(=O)O)C2)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C23H29NO5/c1-3-27-22-14-18(15-24-11-10-19(16-24)23(25)26)6-9-21(22)29-13-12-28-20-7-4-17(2)5-8-20/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,25,26)
InChIKeyUBWWLMVRNCXEBV-UHFFFAOYSA-N
XLogP3.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 122036348) is 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is CCOc1cc(CN2CCC(C(=O)O)C2)ccc1OCCOc1ccc(C)cc1.
What is the InChIKey of 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UBWWLMVRNCXEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-3-27-22-14-18(15-24-11-10-19(16-24)23(25)26)6-9-21(22)29-13-12-28-20-7-4-17(2)5-8-20/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,25,26).
What are the key properties of 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122036348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).