methyl 4-(tert-butylamino)-4-oxobutanoate

C9H17NO3 — CID 10330090

IUPACmethyl 4-(tert-butylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)10-7(11)5-6-8(12)13-4/h5-6H2,1-4H3,(H,10,11)
InChIKeyONTZRVAXSJLSEK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds3

About methyl 4-(tert-butylamino)-4-oxobutanoate

methyl 4-(tert-butylamino)-4-oxobutanoate (PubChem CID 10330090) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-4-oxobutanoate
PubChem CID10330090
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 4-(tert-butylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)10-7(11)5-6-8(12)13-4/h5-6H2,1-4H3,(H,10,11)
InChIKeyONTZRVAXSJLSEK-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(tert-Butylamino)-4-oxobutanoic acid
CID 245009
Methyl 4-acetamido-4-methylpentanoate
CID 154707019
ethyl 3-[N-(1,1-dimethylprop-2-ynyl)carbamoyl]propanoate
CID 2060325
2-(2-Methoxyethoxy)ethyl 4-(tert-butylamino)-4-oxobutanoate
CID 21027134
Methyl 3-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]-2,2,3-trimethylbutanoate
CID 21357708
4-(2-Methylbutan-2-ylamino)-4-oxobutanoic acid
CID 43529280
Tert-butyl 4-(tert-butylamino)-4-oxobutanoate
CID 57667751
methyl (2R)-4-(tert-butylamino)-2-methyl-4-oxobutanoate
CID 58936819
(2R)-4-(tert-butylamino)-2-methyl-4-oxobutanoic acid
CID 58936863
Ethyl 4-(tert-butylamino)-4-oxobutanoate
CID 59409477
4-(Tert-butylamino)-2-methyl-4-oxobutanoic acid
CID 72468422
4-(Tert-butylamino)-3-methyl-4-oxobutanoic acid
CID 117563437

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(tert-butylamino)-4-oxobutanoate (CID 10330090) is methyl 4-(tert-butylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(tert-butylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(tert-butylamino)-4-oxobutanoate is COC(=O)CCC(=O)NC(C)(C)C.
What is the InChIKey of methyl 4-(tert-butylamino)-4-oxobutanoate?
The InChIKey is ONTZRVAXSJLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)10-7(11)5-6-8(12)13-4/h5-6H2,1-4H3,(H,10,11).
What are the key properties of methyl 4-(tert-butylamino)-4-oxobutanoate?
methyl 4-(tert-butylamino)-4-oxobutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-4-oxobutanoate is sourced from PubChem (CID 10330090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).