methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

C21H20N2O5 — CID 1359438

IUPACmethyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C21H20N2O5/c1-21(2,3)23-18(25)15-9-8-12(11-16(15)19(23)26)17(24)22-14-7-5-6-13(10-14)20(27)28-4/h5-11H,1-4H3,(H,22,24)
InChIKeyQHDUDRXTJXRQIL-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.12
Rot. Bonds3

About methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (PubChem CID 1359438) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
PubChem CID1359438
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C21H20N2O5/c1-21(2,3)23-18(25)15-9-8-12(11-16(15)19(23)26)17(24)22-14-7-5-6-13(10-14)20(27)28-4/h5-11H,1-4H3,(H,22,24)
InChIKeyQHDUDRXTJXRQIL-UHFFFAOYSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.12
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 methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (CID 1359438) is methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1.
What is the InChIKey of methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The InChIKey is QHDUDRXTJXRQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-21(2,3)23-18(25)15-9-8-12(11-16(15)19(23)26)17(24)22-14-7-5-6-13(10-14)20(27)28-4/h5-11H,1-4H3,(H,22,24).
What are the key properties of methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 1359438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).