methyl 2-amino-4-tert-butylbenzoate

C12H17NO2 — CID 45089764

IUPACmethyl 2-amino-4-tert-butylbenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C12H17NO2/c1-12(2,3)8-5-6-9(10(13)7-8)11(14)15-4/h5-7H,13H2,1-4H3
InChIKeyYAUGMNFUXAUDGZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.35
Rot. Bonds1

About methyl 2-amino-4-tert-butylbenzoate

methyl 2-amino-4-tert-butylbenzoate (PubChem CID 45089764) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-amino-4-tert-butylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-tert-butylbenzoate
PubChem CID45089764
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-amino-4-tert-butylbenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C12H17NO2/c1-12(2,3)8-5-6-9(10(13)7-8)11(14)15-4/h5-7H,13H2,1-4H3
InChIKeyYAUGMNFUXAUDGZ-UHFFFAOYSA-N
XLogP2.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.35
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

ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
CID 19107218
methyl 2-amino-4-propanoylbenzoate
CID 134648502
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-4-benzamidobenzoate
CID 23466425
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-tert-butylbenzoate?
The IUPAC name of methyl 2-amino-4-tert-butylbenzoate (CID 45089764) is methyl 2-amino-4-tert-butylbenzoate.
What is the SMILES notation for methyl 2-amino-4-tert-butylbenzoate?
The canonical SMILES for methyl 2-amino-4-tert-butylbenzoate is COC(=O)c1ccc(C(C)(C)C)cc1N.
What is the InChIKey of methyl 2-amino-4-tert-butylbenzoate?
The InChIKey is YAUGMNFUXAUDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)8-5-6-9(10(13)7-8)11(14)15-4/h5-7H,13H2,1-4H3.
What are the key properties of methyl 2-amino-4-tert-butylbenzoate?
methyl 2-amino-4-tert-butylbenzoate has a molecular weight of 207.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-tert-butylbenzoate is sourced from PubChem (CID 45089764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).