methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate

C13H16N2O3 — CID 62007408

IUPACmethyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)c1nc2ccccc2o1
InChIInChI=1S/C13H16N2O3/c1-3-15(9-8-12(16)17-2)13-14-10-6-4-5-7-11(10)18-13/h4-7H,3,8-9H2,1-2H3
InChIKeyKZEVFEYKIJTVDJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.22
Rot. Bonds5

About methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate

methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate (PubChem CID 62007408) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
PubChem CID62007408
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)c1nc2ccccc2o1
InChIInChI=1S/C13H16N2O3/c1-3-15(9-8-12(16)17-2)13-14-10-6-4-5-7-11(10)18-13/h4-7H,3,8-9H2,1-2H3
InChIKeyKZEVFEYKIJTVDJ-UHFFFAOYSA-N
XLogP2.22
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate (CID 62007408) is methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate is CCN(CCC(=O)OC)c1nc2ccccc2o1.
What is the InChIKey of methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate?
The InChIKey is KZEVFEYKIJTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-15(9-8-12(16)17-2)13-14-10-6-4-5-7-11(10)18-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate?
methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate has a molecular weight of 248.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate is sourced from PubChem (CID 62007408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).