[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate

C20H21N3O7 — CID 53317265

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-20(2,3)21(12-14-7-5-4-6-8-14)18(24)13-30-19(25)15-9-16(22(26)27)11-17(10-15)23(28)29/h4-11H,12-13H2,1-3H3
InChIKeyHZFPTKRNMBUBQI-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.49
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate (PubChem CID 53317265) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
PubChem CID53317265
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-20(2,3)21(12-14-7-5-4-6-8-14)18(24)13-30-19(25)15-9-16(22(26)27)11-17(10-15)23(28)29/h4-11H,12-13H2,1-3H3
InChIKeyHZFPTKRNMBUBQI-UHFFFAOYSA-N
XLogP3.49
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 41198475
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 2619365
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564310
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660738
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512591
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4270710
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2482312
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate (CID 53317265) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate?
The InChIKey is HZFPTKRNMBUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-20(2,3)21(12-14-7-5-4-6-8-14)18(24)13-30-19(25)15-9-16(22(26)27)11-17(10-15)23(28)29/h4-11H,12-13H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 53317265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).