tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate

C13H24N2O4 — CID 11380265

IUPACtert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CCON)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-5-6-7-11(16)15-10(8-9-18-14)12(17)19-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,15,16)
InChIKeyXUDXJNUHAUSARB-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.06
Rot. Bonds8

About tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate

tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate (PubChem CID 11380265) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate
PubChem CID11380265
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CCON)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-5-6-7-11(16)15-10(8-9-18-14)12(17)19-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,15,16)
InChIKeyXUDXJNUHAUSARB-UHFFFAOYSA-N
XLogP1.06
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate?
The IUPAC name of tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate (CID 11380265) is tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate.
What is the SMILES notation for tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate?
The canonical SMILES for tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate is C=CCCC(=O)NC(CCON)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate?
The InChIKey is XUDXJNUHAUSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-6-7-11(16)15-10(8-9-18-14)12(17)19-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,15,16).
What are the key properties of tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate?
tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate has a molecular weight of 272.34 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 11380265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).