[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C14H19N3O5 — CID 7781475

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O5/c1-9(2)5-6-16-13(18)8-22-14(19)10-3-4-11(15)12(7-10)17(20)21/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,18)
InChIKeyVYBBCKPMCGDSKD-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.50
Rot. Bonds7

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

[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781475) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781475
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O5/c1-9(2)5-6-16-13(18)8-22-14(19)10-3-4-11(15)12(7-10)17(20)21/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,18)
InChIKeyVYBBCKPMCGDSKD-UHFFFAOYSA-N
XLogP1.50
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.50
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-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
CID 7791969
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781475) is [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is CC(C)CCNC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is VYBBCKPMCGDSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-9(2)5-6-16-13(18)8-22-14(19)10-3-4-11(15)12(7-10)17(20)21/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,18).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 309.32 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).