(1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate

C22H22N2O5 — CID 3716943

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)15-10-8-14(9-11-15)19(26)23-12-18(25)29-13-24-20(27)16-6-4-5-7-17(16)21(24)28/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyPRPOKBXXAIKRSO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.51
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate

(1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 3716943) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID3716943
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)15-10-8-14(9-11-15)19(26)23-12-18(25)29-13-24-20(27)16-6-4-5-7-17(16)21(24)28/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyPRPOKBXXAIKRSO-UHFFFAOYSA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.51
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 (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate (CID 3716943) is (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is PRPOKBXXAIKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)15-10-8-14(9-11-15)19(26)23-12-18(25)29-13-24-20(27)16-6-4-5-7-17(16)21(24)28/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 394.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 3716943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).