[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate

C20H20N2O6 — CID 7769376

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N2O6/c1-20(2,3)15-9-7-13(8-10-15)18(24)21-17(23)12-28-19(25)14-5-4-6-16(11-14)22(26)27/h4-11H,12H2,1-3H3,(H,21,23,24)
InChIKeyHQFIEHOJEMAHGA-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.01
Rot. Bonds5

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7769376) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7769376
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N2O6/c1-20(2,3)15-9-7-13(8-10-15)18(24)21-17(23)12-28-19(25)14-5-4-6-16(11-14)22(26)27/h4-11H,12H2,1-3H3,(H,21,23,24)
InChIKeyHQFIEHOJEMAHGA-UHFFFAOYSA-N
XLogP3.01
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7866067
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-methylbenzoate
CID 7696392
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386882
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate (CID 7769376) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate is CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is HQFIEHOJEMAHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-20(2,3)15-9-7-13(8-10-15)18(24)21-17(23)12-28-19(25)14-5-4-6-16(11-14)22(26)27/h4-11H,12H2,1-3H3,(H,21,23,24).
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 384.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7769376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).