tert-butyl 3-amino-5-methoxybenzoate

C12H17NO3 — CID 23137481

IUPACtert-butyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(14)8-5-9(13)7-10(6-8)15-4/h5-7H,13H2,1-4H3
InChIKeyCLWZAYMLLGEZTR-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl 3-amino-5-methoxybenzoate

tert-butyl 3-amino-5-methoxybenzoate (PubChem CID 23137481) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-methoxybenzoate
PubChem CID23137481
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(14)8-5-9(13)7-10(6-8)15-4/h5-7H,13H2,1-4H3
InChIKeyCLWZAYMLLGEZTR-UHFFFAOYSA-N
XLogP2.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-methoxybenzoate?
The IUPAC name of tert-butyl 3-amino-5-methoxybenzoate (CID 23137481) is tert-butyl 3-amino-5-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-amino-5-methoxybenzoate?
The canonical SMILES for tert-butyl 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-amino-5-methoxybenzoate?
The InChIKey is CLWZAYMLLGEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)8-5-9(13)7-10(6-8)15-4/h5-7H,13H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-methoxybenzoate?
tert-butyl 3-amino-5-methoxybenzoate has a molecular weight of 223.27 g/mol, XLogP of 2.23, 2 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-methoxybenzoate is sourced from PubChem (CID 23137481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).