(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

C14H17NO3 — CID 94769672

IUPAC(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)cc1
InChIInChI=1S/C14H17NO3/c1-3-9-4-6-10(7-5-9)13-11(14(17)18)8-12(16)15(13)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyBXELZOKBJRIZON-YPMHNXCESA-N
MW247.29 g/mol
LogP1.85
Rot. Bonds3

About (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94769672) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94769672
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)cc1
InChIInChI=1S/C14H17NO3/c1-3-9-4-6-10(7-5-9)13-11(14(17)18)8-12(16)15(13)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyBXELZOKBJRIZON-YPMHNXCESA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94772115
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
2-(6-methoxy-3-pyridinyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 114938524
N,N-diethyl-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 75538140
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
1-methyl-5-oxo-2-(2-propylpyrazol-3-yl)pyrrolidine-3-carboxylic acid
CID 114557617
2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 83682880
(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217803
2-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379249

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 94769672) is (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is CCc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)cc1.
What is the InChIKey of (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BXELZOKBJRIZON-YPMHNXCESA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-9-4-6-10(7-5-9)13-11(14(17)18)8-12(16)15(13)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94769672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).