methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate

C13H15N3O3 — CID 114180877

IUPACmethyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2ncc(C)o2)c1
InChIInChI=1S/C13H15N3O3/c1-8-6-16-12(19-8)7-15-11-5-9(13(17)18-2)3-4-10(11)14/h3-6,15H,7,14H2,1-2H3
InChIKeyGMNKAGJVVZWWSF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.96
Rot. Bonds4

About methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate

methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate (PubChem CID 114180877) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
PubChem CID114180877
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2ncc(C)o2)c1
InChIInChI=1S/C13H15N3O3/c1-8-6-16-12(19-8)7-15-11-5-9(13(17)18-2)3-4-10(11)14/h3-6,15H,7,14H2,1-2H3
InChIKeyGMNKAGJVVZWWSF-UHFFFAOYSA-N
XLogP1.96
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
CID 170938282
4-methoxy-1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzene-1,2-diamine
CID 106369624
methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
CID 106372217
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
4-amino-N-ethyl-3-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzamide
CID 106369443
methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
CID 174198225
methyl 3-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-4-propan-2-yloxybenzoate
CID 84588372
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
azepan-1-yl-[4-methoxy-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]phenyl]methanone
CID 84588348
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate (CID 114180877) is methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate is COC(=O)c1ccc(N)c(NCc2ncc(C)o2)c1.
What is the InChIKey of methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate?
The InChIKey is GMNKAGJVVZWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-6-16-12(19-8)7-15-11-5-9(13(17)18-2)3-4-10(11)14/h3-6,15H,7,14H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate?
methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate has a molecular weight of 261.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate is sourced from PubChem (CID 114180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).