(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C16H21NO3 — CID 61136304

IUPAC(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-2-12-5-7-13(8-6-12)9-10-15(18)17-11-3-4-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyHIOUKZGUFOUYED-AWEZNQCLSA-N
MW275.35 g/mol
LogP2.26
Rot. Bonds5

About (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61136304) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID61136304
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-2-12-5-7-13(8-6-12)9-10-15(18)17-11-3-4-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyHIOUKZGUFOUYED-AWEZNQCLSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
(2R)-1-[2-(4-ethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922418
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119365115
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
(2R)-1-[2-(4-ethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 79035220
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-[5-(4-methylphenyl)pentanoyl]piperidine-2-carboxylic acid
CID 119176003
(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 67909577
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 61136304) is (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CCc1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HIOUKZGUFOUYED-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-12-5-7-13(8-6-12)9-10-15(18)17-11-3-4-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).