4-[tert-butyl(methyl)amino]-4-oxobutanoic acid

C9H17NO3 — CID 83530485

IUPAC4-[tert-butyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)10(4)7(11)5-6-8(12)13/h5-6H2,1-4H3,(H,12,13)
InChIKeyQWDISXHMEZNJKR-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.11
Rot. Bonds3

About 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid

4-[tert-butyl(methyl)amino]-4-oxobutanoic acid (PubChem CID 83530485) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[tert-butyl(methyl)amino]-4-oxobutanoic acid
PubChem CID83530485
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-[tert-butyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)10(4)7(11)5-6-8(12)13/h5-6H2,1-4H3,(H,12,13)
InChIKeyQWDISXHMEZNJKR-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid (CID 83530485) is 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is QWDISXHMEZNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)10(4)7(11)5-6-8(12)13/h5-6H2,1-4H3,(H,12,13).
What are the key properties of 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid?
4-[tert-butyl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 83530485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).