5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C23H27NO5 — CID 20990768

IUPAC5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(OCCOc2cccc(CN3CC(C(=O)O)CC3=O)c2)c1C
InChIInChI=1S/C23H27NO5/c1-15-7-8-16(2)22(17(15)3)29-10-9-28-20-6-4-5-18(11-20)13-24-14-19(23(26)27)12-21(24)25/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,26,27)
InChIKeyQYTSTSOCYBJEOI-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.50
Rot. Bonds8

About 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 20990768) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID20990768
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(OCCOc2cccc(CN3CC(C(=O)O)CC3=O)c2)c1C
InChIInChI=1S/C23H27NO5/c1-15-7-8-16(2)22(17(15)3)29-10-9-28-20-6-4-5-18(11-20)13-24-14-19(23(26)27)12-21(24)25/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,26,27)
InChIKeyQYTSTSOCYBJEOI-UHFFFAOYSA-N
XLogP3.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22681640
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685419
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 93017809
3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
CID 20991592
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
5-oxo-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696080
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 20990768) is 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C)c(OCCOc2cccc(CN3CC(C(=O)O)CC3=O)c2)c1C.
What is the InChIKey of 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QYTSTSOCYBJEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15-7-8-16(2)22(17(15)3)29-10-9-28-20-6-4-5-18(11-20)13-24-14-19(23(26)27)12-21(24)25/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,26,27).
What are the key properties of 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20990768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).