methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate

C13H17NO4 — CID 23520841

IUPACmethyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1O
InChIInChI=1S/C13H17NO4/c1-13(2,3)12(17)14-9-7-5-6-8(10(9)15)11(16)18-4/h5-7,15H,1-4H3,(H,14,17)
InChIKeyQWFAWDFSGPFDDN-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.16
Rot. Bonds2

About methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate

methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate (PubChem CID 23520841) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
PubChem CID23520841
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1O
InChIInChI=1S/C13H17NO4/c1-13(2,3)12(17)14-9-7-5-6-8(10(9)15)11(16)18-4/h5-7,15H,1-4H3,(H,14,17)
InChIKeyQWFAWDFSGPFDDN-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 3-[(2,2-diphenylacetyl)amino]-2-hydroxybenzoate
CID 108768055
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
methyl 2-hydroxy-3-(methanesulfonamido)benzoate
CID 108783737
methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
methyl 3-[(2,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
CID 108745807

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate?
The IUPAC name of methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate (CID 23520841) is methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate?
The canonical SMILES for methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)C(C)(C)C)c1O.
What is the InChIKey of methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate?
The InChIKey is QWFAWDFSGPFDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)12(17)14-9-7-5-6-8(10(9)15)11(16)18-4/h5-7,15H,1-4H3,(H,14,17).
What are the key properties of methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate?
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate has a molecular weight of 251.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate is sourced from PubChem (CID 23520841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).