(2-methylphenyl) 2-(propanoylamino)acetate

C12H15NO3 — CID 110670244

IUPAC(2-methylphenyl) 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)Oc1ccccc1C
InChIInChI=1S/C12H15NO3/c1-3-11(14)13-8-12(15)16-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKeyYEBQFBXBBGEDJA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds4

About (2-methylphenyl) 2-(propanoylamino)acetate

(2-methylphenyl) 2-(propanoylamino)acetate (PubChem CID 110670244) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2-methylphenyl) 2-(propanoylamino)acetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(propanoylamino)acetate
PubChem CID110670244
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2-methylphenyl) 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)Oc1ccccc1C
InChIInChI=1S/C12H15NO3/c1-3-11(14)13-8-12(15)16-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKeyYEBQFBXBBGEDJA-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 2-[[2-(4-fluorophenyl)acetyl]amino]acetate
CID 110670271
(2-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670277
(2-methylphenyl) 2-[[2-(3-chlorophenyl)acetyl]amino]acetate
CID 110670302
(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate
CID 110670291
(2-methylphenyl) 2-[(4-chlorobenzoyl)amino]acetate
CID 110670281
(2-methylphenyl) 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 110670232
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
(2-methylphenyl) 2-[(2-chlorophenyl)sulfonylamino]acetate
CID 110670356
N-[3-(2-methylphenoxy)-3-phenylpropyl]propanamide
CID 90685594
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methoxyphenyl) 2-[[2-(4-methylphenyl)acetyl]amino]acetate
CID 110670984

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(propanoylamino)acetate?
The IUPAC name of (2-methylphenyl) 2-(propanoylamino)acetate (CID 110670244) is (2-methylphenyl) 2-(propanoylamino)acetate.
What is the SMILES notation for (2-methylphenyl) 2-(propanoylamino)acetate?
The canonical SMILES for (2-methylphenyl) 2-(propanoylamino)acetate is CCC(=O)NCC(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 2-(propanoylamino)acetate?
The InChIKey is YEBQFBXBBGEDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-11(14)13-8-12(15)16-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,13,14).
What are the key properties of (2-methylphenyl) 2-(propanoylamino)acetate?
(2-methylphenyl) 2-(propanoylamino)acetate has a molecular weight of 221.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(propanoylamino)acetate is sourced from PubChem (CID 110670244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).