methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate

C11H13NO4 — CID 12616213

IUPACmethyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C11H13NO4/c1-15-10(13)6-7-5-8(12)3-4-9(7)11(14)16-2/h3-5H,6,12H2,1-2H3
InChIKeyJFAVGWNXTXKENM-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.77
Rot. Bonds3

About methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate

methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate (PubChem CID 12616213) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
PubChem CID12616213
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C11H13NO4/c1-15-10(13)6-7-5-8(12)3-4-9(7)11(14)16-2/h3-5H,6,12H2,1-2H3
InChIKeyJFAVGWNXTXKENM-UHFFFAOYSA-N
XLogP0.77
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.77
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

methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-hydroxy-2-(2-methoxy-2-oxoethyl)benzoate
CID 131876031
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate?
The IUPAC name of methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate (CID 12616213) is methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate is COC(=O)Cc1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate?
The InChIKey is JFAVGWNXTXKENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-10(13)6-7-5-8(12)3-4-9(7)11(14)16-2/h3-5H,6,12H2,1-2H3.
What are the key properties of methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate?
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate has a molecular weight of 223.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 12616213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).