tert-butyl 2-(hydroxyamino)-3-oxobutanoate

C8H15NO4 — CID 141069698

IUPACtert-butyl 2-(hydroxyamino)-3-oxobutanoate
SMILESCC(=O)C(NO)C(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO4/c1-5(10)6(9-12)7(11)13-8(2,3)4/h6,9,12H,1-4H3
InChIKeyPKUHENDSMWXUBZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.26
Rot. Bonds3

About tert-butyl 2-(hydroxyamino)-3-oxobutanoate

tert-butyl 2-(hydroxyamino)-3-oxobutanoate (PubChem CID 141069698) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is tert-butyl 2-(hydroxyamino)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxyamino)-3-oxobutanoate
PubChem CID141069698
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nametert-butyl 2-(hydroxyamino)-3-oxobutanoate
SMILESCC(=O)C(NO)C(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO4/c1-5(10)6(9-12)7(11)13-8(2,3)4/h6,9,12H,1-4H3
InChIKeyPKUHENDSMWXUBZ-UHFFFAOYSA-N
XLogP0.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ditert-butyl 2-acetamidopropanedioate
CID 11065617
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
ditert-butyl methyl methanetricarboxylate
CID 45278404
tert-butyl 2-(methoxyamino)propanoate
CID 64688772
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
CID 86674523
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl (2S)-2-bromopropanoate
CID 12882378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxyamino)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(hydroxyamino)-3-oxobutanoate (CID 141069698) is tert-butyl 2-(hydroxyamino)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(hydroxyamino)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(hydroxyamino)-3-oxobutanoate is CC(=O)C(NO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hydroxyamino)-3-oxobutanoate?
The InChIKey is PKUHENDSMWXUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(10)6(9-12)7(11)13-8(2,3)4/h6,9,12H,1-4H3.
What are the key properties of tert-butyl 2-(hydroxyamino)-3-oxobutanoate?
tert-butyl 2-(hydroxyamino)-3-oxobutanoate has a molecular weight of 189.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxyamino)-3-oxobutanoate is sourced from PubChem (CID 141069698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).