tert-butyl 3-(dimethylamino)-3-oxopropanoate

C9H17NO3 — CID 19979734

IUPACtert-butyl 3-(dimethylamino)-3-oxopropanoate
SMILESCN(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)6-7(11)10(4)5/h6H2,1-5H3
InChIKeyBARPQIZUSOWBIZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.81
Rot. Bonds2

About tert-butyl 3-(dimethylamino)-3-oxopropanoate

tert-butyl 3-(dimethylamino)-3-oxopropanoate (PubChem CID 19979734) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl 3-(dimethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylamino)-3-oxopropanoate
PubChem CID19979734
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl 3-(dimethylamino)-3-oxopropanoate
SMILESCN(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)6-7(11)10(4)5/h6H2,1-5H3
InChIKeyBARPQIZUSOWBIZ-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylamino)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(dimethylamino)-3-oxopropanoate (CID 19979734) is tert-butyl 3-(dimethylamino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(dimethylamino)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(dimethylamino)-3-oxopropanoate is CN(C)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(dimethylamino)-3-oxopropanoate?
The InChIKey is BARPQIZUSOWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)6-7(11)10(4)5/h6H2,1-5H3.
What are the key properties of tert-butyl 3-(dimethylamino)-3-oxopropanoate?
tert-butyl 3-(dimethylamino)-3-oxopropanoate has a molecular weight of 187.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylamino)-3-oxopropanoate is sourced from PubChem (CID 19979734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).