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

C13H17N3O5 — CID 7781473

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-13(2,3)15-11(17)7-21-12(18)8-4-5-9(14)10(6-8)16(19)20/h4-6H,7,14H2,1-3H3,(H,15,17)
InChIKeyDQICGJHBRGGXLK-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.25
Rot. Bonds4

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

[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781473) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781473
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-13(2,3)15-11(17)7-21-12(18)8-4-5-9(14)10(6-8)16(19)20/h4-6H,7,14H2,1-3H3,(H,15,17)
InChIKeyDQICGJHBRGGXLK-UHFFFAOYSA-N
XLogP1.25
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
CID 7791969
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
pentyl 4-amino-3-nitrobenzoate
CID 14047496
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781473) is [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is CC(C)(C)NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is DQICGJHBRGGXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(2,3)15-11(17)7-21-12(18)8-4-5-9(14)10(6-8)16(19)20/h4-6H,7,14H2,1-3H3,(H,15,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 295.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).