2-methylpropyl 4-(methylamino)-4-oxobutanoate

C9H17NO3 — CID 22095765

IUPAC2-methylpropyl 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)6-13-9(12)5-4-8(11)10-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyALTAINMKMZIRFE-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds5

About 2-methylpropyl 4-(methylamino)-4-oxobutanoate

2-methylpropyl 4-(methylamino)-4-oxobutanoate (PubChem CID 22095765) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-methylpropyl 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(methylamino)-4-oxobutanoate
PubChem CID22095765
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-methylpropyl 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)6-13-9(12)5-4-8(11)10-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyALTAINMKMZIRFE-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(methylamino)-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-(methylamino)-4-oxobutanoate (CID 22095765) is 2-methylpropyl 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(methylamino)-4-oxobutanoate?
The InChIKey is ALTAINMKMZIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)6-13-9(12)5-4-8(11)10-3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-methylpropyl 4-(methylamino)-4-oxobutanoate?
2-methylpropyl 4-(methylamino)-4-oxobutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 22095765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).