(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid

C14H15NO5 — CID 760167

IUPAC(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@]1(C(=O)O)NC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18)/t10-,14+/m1/s1
InChIKeyOODJXCRRZYIVQQ-YGRLFVJLSA-N
MW277.28 g/mol
LogP0.68
Rot. Bonds4

About (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid

(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 760167) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID760167
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@]1(C(=O)O)NC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18)/t10-,14+/m1/s1
InChIKeyOODJXCRRZYIVQQ-YGRLFVJLSA-N
XLogP0.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
CID 11439382

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid (CID 760167) is (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid is CCOC(=O)[C@]1(C(=O)O)NC(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is OODJXCRRZYIVQQ-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18)/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 760167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).