tert-butyl 3-amino-5-ethoxybenzoate

C13H19NO3 — CID 81091966

IUPACtert-butyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO3/c1-5-16-11-7-9(6-10(14)8-11)12(15)17-13(2,3)4/h6-8H,5,14H2,1-4H3
InChIKeyMQKUJMPLHNEZDJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 3-amino-5-ethoxybenzoate

tert-butyl 3-amino-5-ethoxybenzoate (PubChem CID 81091966) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-ethoxybenzoate
PubChem CID81091966
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO3/c1-5-16-11-7-9(6-10(14)8-11)12(15)17-13(2,3)4/h6-8H,5,14H2,1-4H3
InChIKeyMQKUJMPLHNEZDJ-UHFFFAOYSA-N
XLogP2.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-amino-5-ethoxybenzoate 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

ethyl 3-amino-5-ethoxybenzoate
CID 58424919
methyl 3-amino-5-ethoxybenzoate
CID 45089063
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
CID 81091591
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-ethoxybenzamide
CID 107843413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-ethoxybenzoate?
The IUPAC name of tert-butyl 3-amino-5-ethoxybenzoate (CID 81091966) is tert-butyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for tert-butyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for tert-butyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-amino-5-ethoxybenzoate?
The InChIKey is MQKUJMPLHNEZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-16-11-7-9(6-10(14)8-11)12(15)17-13(2,3)4/h6-8H,5,14H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-ethoxybenzoate?
tert-butyl 3-amino-5-ethoxybenzoate has a molecular weight of 237.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81091966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).