tert-butyl 3-aminobenzoate

C11H15NO2 — CID 2737408

IUPACtert-butyl 3-aminobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(N)c1
InChIInChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
InChIKeyYGIRNXMYJLWFLH-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 3-aminobenzoate

tert-butyl 3-aminobenzoate (PubChem CID 2737408) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is tert-butyl 3-aminobenzoate.

Molecular Properties

Compound Nametert-butyl 3-aminobenzoate
PubChem CID2737408
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nametert-butyl 3-aminobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(N)c1
InChIInChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
InChIKeyYGIRNXMYJLWFLH-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzocaine
CID 2337
Methyl Anthranilate
CID 8635
Butyl 4-aminobenzoate
CID 2482
Linalyl anthranilate
CID 23535
Cinnamyl Anthranilate
CID 5284369
Ethyl 2-aminobenzoate
CID 6877
Butyl anthranilate
CID 24433
Phenethyl anthranilate
CID 8615
Risocaine
CID 7174
Isobutamben
CID 7176
Tricaine Methanesulfonate
CID 261501
3-Aminobenzoic Acid
CID 7419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminobenzoate?
The IUPAC name of tert-butyl 3-aminobenzoate (CID 2737408) is tert-butyl 3-aminobenzoate.
What is the SMILES notation for tert-butyl 3-aminobenzoate?
The canonical SMILES for tert-butyl 3-aminobenzoate is CC(C)(C)OC(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl 3-aminobenzoate?
The InChIKey is YGIRNXMYJLWFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3.
What are the key properties of tert-butyl 3-aminobenzoate?
tert-butyl 3-aminobenzoate has a molecular weight of 193.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminobenzoate is sourced from PubChem (CID 2737408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).