[di(propan-2-yl)amino] 3-oxobutanoate

C10H19NO3 — CID 88802858

IUPAC[di(propan-2-yl)amino] 3-oxobutanoate
SMILESCC(=O)CC(=O)ON(C(C)C)C(C)C
InChIInChI=1S/C10H19NO3/c1-7(2)11(8(3)4)14-10(13)6-9(5)12/h7-8H,6H2,1-5H3
InChIKeyWDVAMUXNCJHMGX-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.54
Rot. Bonds5

About [di(propan-2-yl)amino] 3-oxobutanoate

[di(propan-2-yl)amino] 3-oxobutanoate (PubChem CID 88802858) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is [di(propan-2-yl)amino] 3-oxobutanoate.

Molecular Properties

Compound Name[di(propan-2-yl)amino] 3-oxobutanoate
PubChem CID88802858
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name[di(propan-2-yl)amino] 3-oxobutanoate
SMILESCC(=O)CC(=O)ON(C(C)C)C(C)C
InChIInChI=1S/C10H19NO3/c1-7(2)11(8(3)4)14-10(13)6-9(5)12/h7-8H,6H2,1-5H3
InChIKeyWDVAMUXNCJHMGX-UHFFFAOYSA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-silylethyl 3-oxobutanoate
CID 175146910
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
3-oxobutanoyl 3-oxobutanoate
CID 18751461
CID 172760784
CID 172760784
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403

Frequently Asked Questions

What is the IUPAC name of [di(propan-2-yl)amino] 3-oxobutanoate?
The IUPAC name of [di(propan-2-yl)amino] 3-oxobutanoate (CID 88802858) is [di(propan-2-yl)amino] 3-oxobutanoate.
What is the SMILES notation for [di(propan-2-yl)amino] 3-oxobutanoate?
The canonical SMILES for [di(propan-2-yl)amino] 3-oxobutanoate is CC(=O)CC(=O)ON(C(C)C)C(C)C.
What is the InChIKey of [di(propan-2-yl)amino] 3-oxobutanoate?
The InChIKey is WDVAMUXNCJHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-7(2)11(8(3)4)14-10(13)6-9(5)12/h7-8H,6H2,1-5H3.
What are the key properties of [di(propan-2-yl)amino] 3-oxobutanoate?
[di(propan-2-yl)amino] 3-oxobutanoate has a molecular weight of 201.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [di(propan-2-yl)amino] 3-oxobutanoate is sourced from PubChem (CID 88802858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).