ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate

C15H20N2O5 — CID 2807560

IUPACethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C15H20N2O5/c1-5-22-13(18)10-16(15(2,3)4)14(19)11-8-6-7-9-12(11)17(20)21/h6-9H,5,10H2,1-4H3
InChIKeyCIUVZFHSSBRQNY-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate

ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate (PubChem CID 2807560) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate
PubChem CID2807560
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C15H20N2O5/c1-5-22-13(18)10-16(15(2,3)4)14(19)11-8-6-7-9-12(11)17(20)21/h6-9H,5,10H2,1-4H3
InChIKeyCIUVZFHSSBRQNY-UHFFFAOYSA-N
XLogP2.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate (CID 2807560) is ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate is CCOC(=O)CN(C(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate?
The InChIKey is CIUVZFHSSBRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-5-22-13(18)10-16(15(2,3)4)14(19)11-8-6-7-9-12(11)17(20)21/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate?
ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate has a molecular weight of 308.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl-(2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2807560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).