4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid

C15H19NO3 — CID 129470742

IUPAC4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
SMILESCC[C@@H]1CCN(C(=O)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H19NO3/c1-2-11-7-8-16(10-11)14(17)9-12-3-5-13(6-4-12)15(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyYTCZRSNOMTVAQH-LLVKDONJSA-N
MW261.32 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 129470742) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID129470742
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
SMILESCC[C@@H]1CCN(C(=O)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H19NO3/c1-2-11-7-8-16(10-11)14(17)9-12-3-5-13(6-4-12)15(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyYTCZRSNOMTVAQH-LLVKDONJSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
N-[4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 86981185
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56910343
1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 90392056
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid (CID 129470742) is 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid is CC[C@@H]1CCN(C(=O)Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is YTCZRSNOMTVAQH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-11-7-8-16(10-11)14(17)9-12-3-5-13(6-4-12)15(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 129470742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).