[2-(dimethylamino)acetyl] benzoate

C11H13NO3 — CID 90707608

IUPAC[2-(dimethylamino)acetyl] benzoate
SMILESCN(C)CC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-12(2)8-10(13)15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyUEKMDBDSBNEEJL-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.93
Rot. Bonds3

About [2-(dimethylamino)acetyl] benzoate

[2-(dimethylamino)acetyl] benzoate (PubChem CID 90707608) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is [2-(dimethylamino)acetyl] benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)acetyl] benzoate
PubChem CID90707608
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name[2-(dimethylamino)acetyl] benzoate
SMILESCN(C)CC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-12(2)8-10(13)15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyUEKMDBDSBNEEJL-UHFFFAOYSA-N
XLogP0.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
dibenzoyl octanedioate
CID 175475842
(2-cyanoacetyl) benzoate
CID 91061587
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
iron;2-oxopropanoyl benzoate
CID 174449626
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
benzoic acid;2-(dimethylamino)acetic acid;zinc
CID 158543723
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2,4-dibenzoyloxy-2-methyl-4-oxobutanoic acid
CID 90887903

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)acetyl] benzoate?
The IUPAC name of [2-(dimethylamino)acetyl] benzoate (CID 90707608) is [2-(dimethylamino)acetyl] benzoate.
What is the SMILES notation for [2-(dimethylamino)acetyl] benzoate?
The canonical SMILES for [2-(dimethylamino)acetyl] benzoate is CN(C)CC(=O)OC(=O)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)acetyl] benzoate?
The InChIKey is UEKMDBDSBNEEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-12(2)8-10(13)15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of [2-(dimethylamino)acetyl] benzoate?
[2-(dimethylamino)acetyl] benzoate has a molecular weight of 207.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)acetyl] benzoate is sourced from PubChem (CID 90707608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).