3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate

C19H17N2O4- — CID 7943833

IUPAC3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
SMILESCc1cccc(C)c1N1C(=O)C[C@@H](Nc2cccc(C(=O)[O-])c2)C1=O
InChIInChI=1S/C19H18N2O4/c1-11-5-3-6-12(2)17(11)21-16(22)10-15(18(21)23)20-14-8-4-7-13(9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/p-1/t15-/m1/s1
InChIKeyMVFDZNVUKHIEGQ-OAHLLOKOSA-M
MW337.36 g/mol
LogP1.41
Rot. Bonds4

About 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate

3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate (PubChem CID 7943833) has the molecular formula C19H17N2O4- and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate.

Molecular Properties

Compound Name3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
PubChem CID7943833
Molecular FormulaC19H17N2O4-
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
SMILESCc1cccc(C)c1N1C(=O)C[C@@H](Nc2cccc(C(=O)[O-])c2)C1=O
InChIInChI=1S/C19H18N2O4/c1-11-5-3-6-12(2)17(11)21-16(22)10-15(18(21)23)20-14-8-4-7-13(9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/p-1/t15-/m1/s1
InChIKeyMVFDZNVUKHIEGQ-OAHLLOKOSA-M
XLogP1.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The IUPAC name of 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate (CID 7943833) is 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate.
What is the SMILES notation for 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The canonical SMILES for 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate is Cc1cccc(C)c1N1C(=O)C[C@@H](Nc2cccc(C(=O)[O-])c2)C1=O.
What is the InChIKey of 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The InChIKey is MVFDZNVUKHIEGQ-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H18N2O4/c1-11-5-3-6-12(2)17(11)21-16(22)10-15(18(21)23)20-14-8-4-7-13(9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/p-1/t15-/m1/s1.
What are the key properties of 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate has a molecular weight of 337.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate is sourced from PubChem (CID 7943833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).