acetyl 2-(dibutylamino)acetate

C12H23NO3 — CID 87791730

IUPACacetyl 2-(dibutylamino)acetate
SMILESCCCCN(CCCC)CC(=O)OC(C)=O
InChIInChI=1S/C12H23NO3/c1-4-6-8-13(9-7-5-2)10-12(15)16-11(3)14/h4-10H2,1-3H3
InChIKeyKIKXNRCWWYZIHP-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.98
Rot. Bonds8

About acetyl 2-(dibutylamino)acetate

acetyl 2-(dibutylamino)acetate (PubChem CID 87791730) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is acetyl 2-(dibutylamino)acetate.

Molecular Properties

Compound Nameacetyl 2-(dibutylamino)acetate
PubChem CID87791730
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameacetyl 2-(dibutylamino)acetate
SMILESCCCCN(CCCC)CC(=O)OC(C)=O
InChIInChI=1S/C12H23NO3/c1-4-6-8-13(9-7-5-2)10-12(15)16-11(3)14/h4-10H2,1-3H3
InChIKeyKIKXNRCWWYZIHP-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.98
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

methyl 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-butylamino]acetate
CID 58850907
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
1-[2-aminoethyl(butyl)amino]propan-2-one
CID 134504984
2-methoxyethyl 2-[hexyl-[2-(2-methoxyethoxy)-2-oxoethyl]amino]acetate
CID 101491584
acetyl dodecanoate;azane
CID 174531393
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
tert-butyl 2-[propyl(undecyl)amino]acetate
CID 146733581
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
CID 171586143
N,N-dibutylbutan-1-amine;methyl hydrogen carbonate
CID 175024513
dipotassium;acetyl octadecanoate;hydride
CID 174377662
acetyl propanoate;copper
CID 174868474

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(dibutylamino)acetate?
The IUPAC name of acetyl 2-(dibutylamino)acetate (CID 87791730) is acetyl 2-(dibutylamino)acetate.
What is the SMILES notation for acetyl 2-(dibutylamino)acetate?
The canonical SMILES for acetyl 2-(dibutylamino)acetate is CCCCN(CCCC)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 2-(dibutylamino)acetate?
The InChIKey is KIKXNRCWWYZIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-8-13(9-7-5-2)10-12(15)16-11(3)14/h4-10H2,1-3H3.
What are the key properties of acetyl 2-(dibutylamino)acetate?
acetyl 2-(dibutylamino)acetate has a molecular weight of 229.32 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(dibutylamino)acetate is sourced from PubChem (CID 87791730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).