3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid

C17H23NO5 — CID 58737848

IUPAC3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCCOC[C@H]1CCCN1C(=O)c1cc(OCC)cc(C(=O)O)c1
InChIInChI=1S/C17H23NO5/c1-3-22-11-14-6-5-7-18(14)16(19)12-8-13(17(20)21)10-15(9-12)23-4-2/h8-10,14H,3-7,11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyUTEDTNBWVSPMOR-CQSZACIVSA-N
MW321.37 g/mol
LogP2.42
Rot. Bonds7

About 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid

3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 58737848) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID58737848
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCCOC[C@H]1CCCN1C(=O)c1cc(OCC)cc(C(=O)O)c1
InChIInChI=1S/C17H23NO5/c1-3-22-11-14-6-5-7-18(14)16(19)12-8-13(17(20)21)10-15(9-12)23-4-2/h8-10,14H,3-7,11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyUTEDTNBWVSPMOR-CQSZACIVSA-N
XLogP2.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 21061889
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
3-(2-ethylpiperidine-1-carbonyl)-5-propan-2-yloxybenzoic acid
CID 58738124
(3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651084
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97434812
5-(2-ethylpyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 21062091
5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 58714763
[2-(ethoxymethyl)pyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 72873922
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
[2-(ethoxymethyl)pyrrolidin-1-yl]-quinoxalin-5-ylmethanone
CID 74245280

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid (CID 58737848) is 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid is CCOC[C@H]1CCCN1C(=O)c1cc(OCC)cc(C(=O)O)c1.
What is the InChIKey of 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is UTEDTNBWVSPMOR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-11-14-6-5-7-18(14)16(19)12-8-13(17(20)21)10-15(9-12)23-4-2/h8-10,14H,3-7,11H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 58737848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).