4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid

C13H14N2O5 — CID 22369538

IUPAC4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid
SMILESNC1(C(=O)O)CC(C(=O)O)N(C(=O)c2ccccc2)C1
InChIInChI=1S/C13H14N2O5/c14-13(12(19)20)6-9(11(17)18)15(7-13)10(16)8-4-2-1-3-5-8/h1-5,9H,6-7,14H2,(H,17,18)(H,19,20)
InChIKeyRDBWVJIQTJAJNP-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.23
Rot. Bonds3

About 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid

4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 22369538) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid
PubChem CID22369538
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid
SMILESNC1(C(=O)O)CC(C(=O)O)N(C(=O)c2ccccc2)C1
InChIInChI=1S/C13H14N2O5/c14-13(12(19)20)6-9(11(17)18)15(7-13)10(16)8-4-2-1-3-5-8/h1-5,9H,6-7,14H2,(H,17,18)(H,19,20)
InChIKeyRDBWVJIQTJAJNP-UHFFFAOYSA-N
XLogP-0.23
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Proglumide
CID 4922
Danegaptide
CID 16656685
N-benzoylglutamic acid
CID 111218
3-((S)-1-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-propionic acid
CID 10788947
Proglumide sodium
CID 23677833
4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 98204
1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
N-Benzoyl-L-glutamic acid
CID 11345724
1-Benzyl-APDC
CID 15508178
(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54393476
Benzoylphenylalanyl-alanyl-proline
CID 114973

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid (CID 22369538) is 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid is NC1(C(=O)O)CC(C(=O)O)N(C(=O)c2ccccc2)C1.
What is the InChIKey of 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is RDBWVJIQTJAJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c14-13(12(19)20)6-9(11(17)18)15(7-13)10(16)8-4-2-1-3-5-8/h1-5,9H,6-7,14H2,(H,17,18)(H,19,20).
What are the key properties of 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid?
4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 278.26 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22369538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).