methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate

C12H15NO3 — CID 117315602

IUPACmethyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
SMILESCOC(=O)c1cc(C(=O)CN)cc(C)c1C
InChIInChI=1S/C12H15NO3/c1-7-4-9(11(14)6-13)5-10(8(7)2)12(15)16-3/h4-5H,6,13H2,1-3H3
InChIKeyYFKHWUMNAZWWIU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.23
Rot. Bonds3

About methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate

methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate (PubChem CID 117315602) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
PubChem CID117315602
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
SMILESCOC(=O)c1cc(C(=O)CN)cc(C)c1C
InChIInChI=1S/C12H15NO3/c1-7-4-9(11(14)6-13)5-10(8(7)2)12(15)16-3/h4-5H,6,13H2,1-3H3
InChIKeyYFKHWUMNAZWWIU-UHFFFAOYSA-N
XLogP1.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-methoxy-4,5-dimethylphenyl)ethanone
CID 117283793
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
2-amino-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 82401990
5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
CID 117281105
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
tert-butyl N-[5-(2-aminoacetyl)-2,3-dimethylphenyl]carbamate
CID 117115554
2-amino-1-(2,3,5-trimethylphenyl)ethanone
CID 117277600
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
CID 160772754
2-amino-1-(3-chloro-4-methoxy-5-methylphenyl)ethanone
CID 83835408
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
3-amino-1-(3-methoxy-4,5-dimethylphenyl)propan-1-one
CID 117295954
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate (CID 117315602) is methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate is COC(=O)c1cc(C(=O)CN)cc(C)c1C.
What is the InChIKey of methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate?
The InChIKey is YFKHWUMNAZWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-4-9(11(14)6-13)5-10(8(7)2)12(15)16-3/h4-5H,6,13H2,1-3H3.
What are the key properties of methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate?
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate has a molecular weight of 221.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate is sourced from PubChem (CID 117315602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).