1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid

C14H15NO5 — CID 168690290

IUPAC1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)CC(c1ccccc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H15NO5/c16-12-6-10(14(19)20)8-15(12)11(7-13(17)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)(H,19,20)
InChIKeyOLCCEYQHASYUHS-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.14
Rot. Bonds5

About 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690290) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690290
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)CC(c1ccccc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H15NO5/c16-12-6-10(14(19)20)8-15(12)11(7-13(17)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)(H,19,20)
InChIKeyOLCCEYQHASYUHS-UHFFFAOYSA-N
XLogP1.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168695762
3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707797
(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 142276070
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
CID 168687035
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 168506716
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
(4R)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626221

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690290) is 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)CC(c1ccccc1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OLCCEYQHASYUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c16-12-6-10(14(19)20)8-15(12)11(7-13(17)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).