ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate

C14H18N2O6 — CID 134085677

IUPACethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NC(=O)c1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-5-22-13(18)14(2,3)15-12(17)9-7-6-8-10(21-4)11(9)16(19)20/h6-8H,5H2,1-4H3,(H,15,17)
InChIKeyOVEREGQNIYRYCX-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.67
Rot. Bonds6

About ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate

ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate (PubChem CID 134085677) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
PubChem CID134085677
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Nameethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NC(=O)c1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-5-22-13(18)14(2,3)15-12(17)9-7-6-8-10(21-4)11(9)16(19)20/h6-8H,5H2,1-4H3,(H,15,17)
InChIKeyOVEREGQNIYRYCX-UHFFFAOYSA-N
XLogP1.67
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.67
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

3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide
CID 99837476
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
2-amino-3-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 114174079
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
N-(2-cyanopropyl)-3-methoxy-2-nitrobenzamide
CID 119035827
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide
CID 139683583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate (CID 134085677) is ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NC(=O)c1cccc(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate?
The InChIKey is OVEREGQNIYRYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-5-22-13(18)14(2,3)15-12(17)9-7-6-8-10(21-4)11(9)16(19)20/h6-8H,5H2,1-4H3,(H,15,17).
What are the key properties of ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate?
ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate has a molecular weight of 310.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 134085677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).