methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate

C15H19N3O7 — CID 55562193

IUPACmethyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)NC(=O)NCC(C)C)c1
InChIInChI=1S/C15H19N3O7/c1-9(2)7-16-15(21)17-13(19)8-25-12-6-10(14(20)24-3)4-5-11(12)18(22)23/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,21)
InChIKeyQLHFLRHTPQRUST-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.24
Rot. Bonds7

About methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate

methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate (PubChem CID 55562193) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate
PubChem CID55562193
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Namemethyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)NC(=O)NCC(C)C)c1
InChIInChI=1S/C15H19N3O7/c1-9(2)7-16-15(21)17-13(19)8-25-12-6-10(14(20)24-3)4-5-11(12)18(22)23/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,21)
InChIKeyQLHFLRHTPQRUST-UHFFFAOYSA-N
XLogP1.24
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
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

2-(2-chloro-4-nitrophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 7509223
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2690933
methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
CID 45293053
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526103
dimethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1126054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate (CID 55562193) is methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)NC(=O)NCC(C)C)c1.
What is the InChIKey of methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate?
The InChIKey is QLHFLRHTPQRUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-9(2)7-16-15(21)17-13(19)8-25-12-6-10(14(20)24-3)4-5-11(12)18(22)23/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,21).
What are the key properties of methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate?
methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate is sourced from PubChem (CID 55562193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).