2-aminopropanoyl butaneperoxoate

C7H13NO4 — CID 139674413

IUPAC2-aminopropanoyl butaneperoxoate
SMILESCCCC(=O)OOC(=O)C(C)N
InChIInChI=1S/C7H13NO4/c1-3-4-6(9)11-12-7(10)5(2)8/h5H,3-4,8H2,1-2H3
InChIKeyMIAJXRXMZBDQGF-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.14
Rot. Bonds3

About 2-aminopropanoyl butaneperoxoate

2-aminopropanoyl butaneperoxoate (PubChem CID 139674413) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-aminopropanoyl butaneperoxoate.

Molecular Properties

Compound Name2-aminopropanoyl butaneperoxoate
PubChem CID139674413
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-aminopropanoyl butaneperoxoate
SMILESCCCC(=O)OOC(=O)C(C)N
InChIInChI=1S/C7H13NO4/c1-3-4-6(9)11-12-7(10)5(2)8/h5H,3-4,8H2,1-2H3
InChIKeyMIAJXRXMZBDQGF-UHFFFAOYSA-N
XLogP0.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

butanoyl (E)-2-methylpent-3-eneperoxoate
CID 140796411
2-aminopropyl butanoate
CID 87536199
carbonochloridoyl butaneperoxoate
CID 126720955
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
butanoyl octaneperoxoate
CID 155389347
[2-(2-methylpropanoylamino)acetyl] butaneperoxoate
CID 126720929
2-methylbutanoyl hexaneperoxoate
CID 155737850
CID 157105034
CID 157105034
bis(2-aminopropanoyl) butanedioate
CID 90109701
ethyl (2S)-2-aminopropanoate;molecular hydrogen
CID 145195719
3-methylbutyl butaneperoxoate
CID 54566629

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoyl butaneperoxoate?
The IUPAC name of 2-aminopropanoyl butaneperoxoate (CID 139674413) is 2-aminopropanoyl butaneperoxoate.
What is the SMILES notation for 2-aminopropanoyl butaneperoxoate?
The canonical SMILES for 2-aminopropanoyl butaneperoxoate is CCCC(=O)OOC(=O)C(C)N.
What is the InChIKey of 2-aminopropanoyl butaneperoxoate?
The InChIKey is MIAJXRXMZBDQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-4-6(9)11-12-7(10)5(2)8/h5H,3-4,8H2,1-2H3.
What are the key properties of 2-aminopropanoyl butaneperoxoate?
2-aminopropanoyl butaneperoxoate has a molecular weight of 175.18 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoyl butaneperoxoate is sourced from PubChem (CID 139674413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).