methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate

C13H13ClN2O3 — CID 14995687

IUPACmethyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C13H13ClN2O3/c1-16(8-13(17)18-2)12-7-11(19-15-12)9-3-5-10(14)6-4-9/h3-7H,8H2,1-2H3
InChIKeyKZSHJNQOUCUIQM-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.60
Rot. Bonds4

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

methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate (PubChem CID 14995687) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate
PubChem CID14995687
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C13H13ClN2O3/c1-16(8-13(17)18-2)12-7-11(19-15-12)9-3-5-10(14)6-4-9/h3-7H,8H2,1-2H3
InChIKeyKZSHJNQOUCUIQM-UHFFFAOYSA-N
XLogP2.60
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate (CID 14995687) is methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate is COC(=O)CN(C)c1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate?
The InChIKey is KZSHJNQOUCUIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-16(8-13(17)18-2)12-7-11(19-15-12)9-3-5-10(14)6-4-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate?
methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate has a molecular weight of 280.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-methylamino]acetate is sourced from PubChem (CID 14995687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).