tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate

C11H21NO5 — CID 175589299

IUPACtert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate
SMILESCCC(=O)OOCC(C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO5/c1-6-8(13)17-15-7-11(5,12)9(14)16-10(2,3)4/h6-7,12H2,1-5H3
InChIKeyKXNZRKHVWOICHZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.93
Rot. Bonds5

About tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate

tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate (PubChem CID 175589299) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate
PubChem CID175589299
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nametert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate
SMILESCCC(=O)OOCC(C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO5/c1-6-8(13)17-15-7-11(5,12)9(14)16-10(2,3)4/h6-7,12H2,1-5H3
InChIKeyKXNZRKHVWOICHZ-UHFFFAOYSA-N
XLogP0.93
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 166066417
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate
CID 90167725
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
tert-butyl 2-amino-3-cyclopropyl-2-methylpropanoate
CID 90204397
tert-butyl 2-amino-4-(dimethylamino)-2-methyl-4-oxobutanoate
CID 175133888
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 3-propanoyloxypentanoate
CID 19889267
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate?
The IUPAC name of tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate (CID 175589299) is tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate.
What is the SMILES notation for tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate?
The canonical SMILES for tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate is CCC(=O)OOCC(C)(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate?
The InChIKey is KXNZRKHVWOICHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-6-8(13)17-15-7-11(5,12)9(14)16-10(2,3)4/h6-7,12H2,1-5H3.
What are the key properties of tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate?
tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate has a molecular weight of 247.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-methyl-3-propanoylperoxypropanoate is sourced from PubChem (CID 175589299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).