5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 22682329

IUPAC5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-2-9-21-14-5-3-12(4-6-14)7-8-17-11-13(16(19)20)10-15(17)18/h3-6,13H,2,7-11H2,1H3,(H,19,20)
InChIKeyHSDMUGTWVGZMRU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds7

About 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 22682329) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID22682329
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-2-9-21-14-5-3-12(4-6-14)7-8-17-11-13(16(19)20)10-15(17)18/h3-6,13H,2,7-11H2,1H3,(H,19,20)
InChIKeyHSDMUGTWVGZMRU-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-1-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 22686439
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22681640
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
(3R)-5-oxo-1-[2-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 95147392
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685419
1-[2-[4-(naphthalen-1-ylmethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686397
1-[2-(4-naphthalen-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683236
1-[2-(4-ethoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702055
5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 168691390

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 22682329) is 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is CCCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HSDMUGTWVGZMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-9-21-14-5-3-12(4-6-14)7-8-17-11-13(16(19)20)10-15(17)18/h3-6,13H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22682329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).