(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate

C14H19NO3 — CID 110670400

IUPAC(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
SMILESCc1cccc(OC(=O)CNC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19NO3/c1-10-6-5-7-11(8-10)18-12(16)9-15-13(17)14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyXDBWDDAVAZKCIA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds3

About (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate

(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate (PubChem CID 110670400) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
PubChem CID110670400
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
SMILESCc1cccc(OC(=O)CNC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19NO3/c1-10-6-5-7-11(8-10)18-12(16)9-15-13(17)14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyXDBWDDAVAZKCIA-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.06
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

2,2-dimethyl-N-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]propanamide
CID 31326707
2,2-dimethyl-N-[2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-2-oxoethyl]propanamide
CID 31666859
(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
CID 110670431
(3-methylphenyl) 2-[(4-fluorobenzoyl)amino]acetate
CID 110670410
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 110670433
(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate
CID 110670442
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
(3-methylphenyl) N-(cyclopentylmethyl)carbamate
CID 141077229

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate?
The IUPAC name of (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate (CID 110670400) is (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate.
What is the SMILES notation for (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate?
The canonical SMILES for (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate is Cc1cccc(OC(=O)CNC(=O)C(C)(C)C)c1.
What is the InChIKey of (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate?
The InChIKey is XDBWDDAVAZKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-6-5-7-11(8-10)18-12(16)9-15-13(17)14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17).
What are the key properties of (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate?
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate has a molecular weight of 249.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate is sourced from PubChem (CID 110670400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).