methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate

C13H16N2O4 — CID 116946022

IUPACmethyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
SMILESCCC(C(=O)OC)C(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O4/c1-3-8(12(16)18-2)11(14)7-4-5-10-9(6-7)15-13(17)19-10/h4-6,8,11H,3,14H2,1-2H3,(H,15,17)
InChIKeyRXAIQAPJSPRGIZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.32
Rot. Bonds4

About methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate

methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate (PubChem CID 116946022) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
PubChem CID116946022
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
SMILESCCC(C(=O)OC)C(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O4/c1-3-8(12(16)18-2)11(14)7-4-5-10-9(6-7)15-13(17)19-10/h4-6,8,11H,3,14H2,1-2H3,(H,15,17)
InChIKeyRXAIQAPJSPRGIZ-UHFFFAOYSA-N
XLogP1.32
TPSA98.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate
CID 116944414
methyl 2-[amino(naphthalen-2-yl)methyl]butanoate
CID 116946047
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
methyl 2-[amino-(4-ethylphenyl)methyl]butanoate
CID 116945955
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pentanamide
CID 43710375
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate?
The IUPAC name of methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate (CID 116946022) is methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate.
What is the SMILES notation for methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate?
The canonical SMILES for methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate is CCC(C(=O)OC)C(N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate?
The InChIKey is RXAIQAPJSPRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-8(12(16)18-2)11(14)7-4-5-10-9(6-7)15-13(17)19-10/h4-6,8,11H,3,14H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate?
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate has a molecular weight of 264.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate is sourced from PubChem (CID 116946022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).