methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate

C12H15NO4 — CID 134648398

IUPACmethyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-11(14)6-3-8-7-9(13)4-5-10(8)12(15)17-2/h4-5,7H,3,6,13H2,1-2H3
InChIKeyXTHPPQXHMILTLA-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.16
Rot. Bonds4

About methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate

methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134648398) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134648398
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-11(14)6-3-8-7-9(13)4-5-10(8)12(15)17-2/h4-5,7H,3,6,13H2,1-2H3
InChIKeyXTHPPQXHMILTLA-UHFFFAOYSA-N
XLogP1.16
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate (CID 134648398) is methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is XTHPPQXHMILTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(14)6-3-8-7-9(13)4-5-10(8)12(15)17-2/h4-5,7H,3,6,13H2,1-2H3.
What are the key properties of methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate?
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 237.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134648398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).