methyl 4-(diethylamino)-4-oxobutanoate

C9H17NO3 — CID 14530136

IUPACmethyl 4-(diethylamino)-4-oxobutanoate
SMILESCCN(CC)C(=O)CCC(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-10(5-2)8(11)6-7-9(12)13-3/h4-7H2,1-3H3
InChIKeyMLDOATZIILCVAR-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.81
Rot. Bonds5

About methyl 4-(diethylamino)-4-oxobutanoate

methyl 4-(diethylamino)-4-oxobutanoate (PubChem CID 14530136) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 4-(diethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(diethylamino)-4-oxobutanoate
PubChem CID14530136
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 4-(diethylamino)-4-oxobutanoate
SMILESCCN(CC)C(=O)CCC(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-10(5-2)8(11)6-7-9(12)13-3/h4-7H2,1-3H3
InChIKeyMLDOATZIILCVAR-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(diethylamino)-4-oxobutanoate (CID 14530136) is methyl 4-(diethylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(diethylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(diethylamino)-4-oxobutanoate is CCN(CC)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(diethylamino)-4-oxobutanoate?
The InChIKey is MLDOATZIILCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-10(5-2)8(11)6-7-9(12)13-3/h4-7H2,1-3H3.
What are the key properties of methyl 4-(diethylamino)-4-oxobutanoate?
methyl 4-(diethylamino)-4-oxobutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethylamino)-4-oxobutanoate is sourced from PubChem (CID 14530136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).