acetyl 4-(dimethylamino)butanoate

C8H15NO3 — CID 21243345

IUPACacetyl 4-(dimethylamino)butanoate
SMILESCC(=O)OC(=O)CCCN(C)C
InChIInChI=1S/C8H15NO3/c1-7(10)12-8(11)5-4-6-9(2)3/h4-6H2,1-3H3
InChIKeyYIFNNISECHFAMJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.42
Rot. Bonds4

About acetyl 4-(dimethylamino)butanoate

acetyl 4-(dimethylamino)butanoate (PubChem CID 21243345) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is acetyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Nameacetyl 4-(dimethylamino)butanoate
PubChem CID21243345
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameacetyl 4-(dimethylamino)butanoate
SMILESCC(=O)OC(=O)CCCN(C)C
InChIInChI=1S/C8H15NO3/c1-7(10)12-8(11)5-4-6-9(2)3/h4-6H2,1-3H3
InChIKeyYIFNNISECHFAMJ-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.42
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

Gamma-Butyrobetaine
CID 725
Carpronium Chloride
CID 25804
Carpronium
CID 2582
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
Butyric acid, 4-diethylamino-, ethyl ester
CID 45407
gamma-Butyrobetaine ethyl ester
CID 30902
4-[Dimethyl(propan-2-yl)azaniumyl]butanoate
CID 90655229
4-[Dimethyl(prop-2-ynyl)azaniumyl]butanoate
CID 90655231
4-[Methoxymethyl(dimethyl)azaniumyl]butanoate
CID 90655237

Frequently Asked Questions

What is the IUPAC name of acetyl 4-(dimethylamino)butanoate?
The IUPAC name of acetyl 4-(dimethylamino)butanoate (CID 21243345) is acetyl 4-(dimethylamino)butanoate.
What is the SMILES notation for acetyl 4-(dimethylamino)butanoate?
The canonical SMILES for acetyl 4-(dimethylamino)butanoate is CC(=O)OC(=O)CCCN(C)C.
What is the InChIKey of acetyl 4-(dimethylamino)butanoate?
The InChIKey is YIFNNISECHFAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(10)12-8(11)5-4-6-9(2)3/h4-6H2,1-3H3.
What are the key properties of acetyl 4-(dimethylamino)butanoate?
acetyl 4-(dimethylamino)butanoate has a molecular weight of 173.21 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 21243345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).