methyl 3-amino-2-morpholin-4-ylbenzoate

C12H16N2O3 — CID 112577589

IUPACmethyl 3-amino-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cccc(N)c1N1CCOCC1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)9-3-2-4-10(13)11(9)14-5-7-17-8-6-14/h2-4H,5-8,13H2,1H3
InChIKeyATCAFQCLFFZVPY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.89
Rot. Bonds2

About methyl 3-amino-2-morpholin-4-ylbenzoate

methyl 3-amino-2-morpholin-4-ylbenzoate (PubChem CID 112577589) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-amino-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-morpholin-4-ylbenzoate
PubChem CID112577589
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-amino-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cccc(N)c1N1CCOCC1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)9-3-2-4-10(13)11(9)14-5-7-17-8-6-14/h2-4H,5-8,13H2,1H3
InChIKeyATCAFQCLFFZVPY-UHFFFAOYSA-N
XLogP0.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.89
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 3-amino-2-(2-methylmorpholin-4-yl)benzoate
CID 112577662
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
CID 115935418
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
CID 155730948
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 115935018
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446
ethyl 3-amino-2-(2-ethylmorpholin-4-yl)benzoate
CID 115934170
methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
CID 115935223

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-amino-2-morpholin-4-ylbenzoate (CID 112577589) is methyl 3-amino-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-amino-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-amino-2-morpholin-4-ylbenzoate is COC(=O)c1cccc(N)c1N1CCOCC1.
What is the InChIKey of methyl 3-amino-2-morpholin-4-ylbenzoate?
The InChIKey is ATCAFQCLFFZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-12(15)9-3-2-4-10(13)11(9)14-5-7-17-8-6-14/h2-4H,5-8,13H2,1H3.
What are the key properties of methyl 3-amino-2-morpholin-4-ylbenzoate?
methyl 3-amino-2-morpholin-4-ylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 112577589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).