(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate

C13H17NO4 — CID 79620793

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
SMILESCOC(=O)C(C)(C)COC(=O)c1cccc(N)c1
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17-3)8-18-11(15)9-5-4-6-10(14)7-9/h4-7H,8,14H2,1-3H3
InChIKeyLJYMHHVQEQQIMD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.62
Rot. Bonds4

About (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate

(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate (PubChem CID 79620793) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
PubChem CID79620793
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
SMILESCOC(=O)C(C)(C)COC(=O)c1cccc(N)c1
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17-3)8-18-11(15)9-5-4-6-10(14)7-9/h4-7H,8,14H2,1-3H3
InChIKeyLJYMHHVQEQQIMD-UHFFFAOYSA-N
XLogP1.62
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
2-methylpropyl 3-aminobenzoate
CID 15914844
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 79620796
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
CID 14210544
methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
CID 13456459
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427957
(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
CID 54943232
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
benzyl 3-aminobenzoate;methanol
CID 142867139

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate (CID 79620793) is (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate is COC(=O)C(C)(C)COC(=O)c1cccc(N)c1.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate?
The InChIKey is LJYMHHVQEQQIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,12(16)17-3)8-18-11(15)9-5-4-6-10(14)7-9/h4-7H,8,14H2,1-3H3.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate?
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate is sourced from PubChem (CID 79620793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).