tert-butyl 4-acetamido-3-aminobenzoate

C13H18N2O3 — CID 11032294

IUPACtert-butyl 4-acetamido-3-aminobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C13H18N2O3/c1-8(16)15-11-6-5-9(7-10(11)14)12(17)18-13(2,3)4/h5-7H,14H2,1-4H3,(H,15,16)
InChIKeyRTKKKSQUUQDXDV-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl 4-acetamido-3-aminobenzoate

tert-butyl 4-acetamido-3-aminobenzoate (PubChem CID 11032294) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 4-acetamido-3-aminobenzoate.

Molecular Properties

Compound Nametert-butyl 4-acetamido-3-aminobenzoate
PubChem CID11032294
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 4-acetamido-3-aminobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C13H18N2O3/c1-8(16)15-11-6-5-9(7-10(11)14)12(17)18-13(2,3)4/h5-7H,14H2,1-4H3,(H,15,16)
InChIKeyRTKKKSQUUQDXDV-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
tert-butyl 3-amino-4-(2-hydroxyphenyl)benzoate
CID 70699579
tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
CID 170645967
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate
CID 11794274
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
N-(4-acetamido-3-aminophenyl)acetamide;hydrochloride
CID 17385562
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156803526
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
tert-butyl 3-amino-4-morpholin-4-ylbenzoate
CID 118548695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-3-aminobenzoate?
The IUPAC name of tert-butyl 4-acetamido-3-aminobenzoate (CID 11032294) is tert-butyl 4-acetamido-3-aminobenzoate.
What is the SMILES notation for tert-butyl 4-acetamido-3-aminobenzoate?
The canonical SMILES for tert-butyl 4-acetamido-3-aminobenzoate is CC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl 4-acetamido-3-aminobenzoate?
The InChIKey is RTKKKSQUUQDXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(16)15-11-6-5-9(7-10(11)14)12(17)18-13(2,3)4/h5-7H,14H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 4-acetamido-3-aminobenzoate?
tert-butyl 4-acetamido-3-aminobenzoate has a molecular weight of 250.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-3-aminobenzoate is sourced from PubChem (CID 11032294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).