methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate

C13H14N2O4 — CID 115142497

IUPACmethyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1ccc2oc(C)nc2c1
InChIInChI=1S/C13H14N2O4/c1-8-14-10-6-9(4-5-11(10)19-8)7-15(2)12(16)13(17)18-3/h4-6H,7H2,1-3H3
InChIKeyMUKCNHJGHMTIDZ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate

methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate (PubChem CID 115142497) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate
PubChem CID115142497
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1ccc2oc(C)nc2c1
InChIInChI=1S/C13H14N2O4/c1-8-14-10-6-9(4-5-11(10)19-8)7-15(2)12(16)13(17)18-3/h4-6H,7H2,1-3H3
InChIKeyMUKCNHJGHMTIDZ-UHFFFAOYSA-N
XLogP1.27
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
N-methyl-3-(methylamino)-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115153302
4-hydroxy-N-methyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115163065
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142491
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]acetamide
CID 115260031
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
N-benzyl-N,2-dimethyl-1,3-benzoxazole-5-carboxamide
CID 110387920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate (CID 115142497) is methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate is COC(=O)C(=O)N(C)Cc1ccc2oc(C)nc2c1.
What is the InChIKey of methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate?
The InChIKey is MUKCNHJGHMTIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-14-10-6-9(4-5-11(10)19-8)7-15(2)12(16)13(17)18-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate?
methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate has a molecular weight of 262.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 115142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).