2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid

C14H14N2O4 — CID 570963

IUPAC2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C14H14N2O4/c17-12(18)9-15-13(19)11-7-4-8-16(11)14(20)10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,15,19)(H,17,18)
InChIKeyRKERUNGYLXKYQT-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.27
Rot. Bonds4

About 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid

2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid (PubChem CID 570963) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid
PubChem CID570963
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C14H14N2O4/c17-12(18)9-15-13(19)11-7-4-8-16(11)14(20)10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,15,19)(H,17,18)
InChIKeyRKERUNGYLXKYQT-UHFFFAOYSA-N
XLogP0.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid (CID 570963) is 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1C=CCN1C(=O)c1ccccc1.
What is the InChIKey of 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is RKERUNGYLXKYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12(18)9-15-13(19)11-7-4-8-16(11)14(20)10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid?
2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzoyl-2,5-dihydropyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 570963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).