2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid

C17H23NO3 — CID 120552399

IUPAC2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1CCC(C)N1C(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-14-10-8-12(2)18(14)16(19)11-9-13-6-4-5-7-15(13)17(20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyGATLXBWHXOJSOC-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.11
Rot. Bonds5

About 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid

2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 120552399) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID120552399
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1CCC(C)N1C(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-14-10-8-12(2)18(14)16(19)11-9-13-6-4-5-7-15(13)17(20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyGATLXBWHXOJSOC-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl 2-ethyl-5-methylpyrrolidine-1-carboxylate
CID 83153077
(2-bromo-3-fluorophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83226850
2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 120691836
3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-nitrobenzoic acid
CID 83220095
(2R)-2-(dimethylamino)-1-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-phenylethanone
CID 89477379
(2-amino-3-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83217631
3-amino-1-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
CID 83227880
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-oxoethoxy]acetic acid
CID 83227952
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 120692117
2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 83220591

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid (CID 120552399) is 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid is CCC1CCC(C)N1C(=O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is GATLXBWHXOJSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-14-10-8-12(2)18(14)16(19)11-9-13-6-4-5-7-15(13)17(20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 289.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120552399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).