ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate

C15H20ClNO3 — CID 18630131

IUPACethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
SMILESCCOC(=O)c1cccc(C(C)(C)C)c1NC(=O)CCl
InChIInChI=1S/C15H20ClNO3/c1-5-20-14(19)10-7-6-8-11(15(2,3)4)13(10)17-12(18)9-16/h6-8H,5,9H2,1-4H3,(H,17,18)
InChIKeyLZDMCTAJMJNHMC-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate

ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate (PubChem CID 18630131) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
PubChem CID18630131
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
SMILESCCOC(=O)c1cccc(C(C)(C)C)c1NC(=O)CCl
InChIInChI=1S/C15H20ClNO3/c1-5-20-14(19)10-7-6-8-11(15(2,3)4)13(10)17-12(18)9-16/h6-8H,5,9H2,1-4H3,(H,17,18)
InChIKeyLZDMCTAJMJNHMC-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutan-2-yl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
CID 18630001
N-(2-tert-butyl-6-ethylphenyl)-2-chloroacetamide
CID 18630159
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate
CID 19085208
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
CID 23502377
ethyl 2,3-bis(fluoroamino)benzoate
CID 141129838
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
CID 70276506

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
The IUPAC name of ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate (CID 18630131) is ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate.
What is the SMILES notation for ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
The canonical SMILES for ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate is CCOC(=O)c1cccc(C(C)(C)C)c1NC(=O)CCl.
What is the InChIKey of ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
The InChIKey is LZDMCTAJMJNHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-5-20-14(19)10-7-6-8-11(15(2,3)4)13(10)17-12(18)9-16/h6-8H,5,9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate?
ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate has a molecular weight of 297.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate is sourced from PubChem (CID 18630131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).