tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate

C19H28N4O7 — CID 156698590

IUPACtert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(ON)C(=O)N1CCN(Cc2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O7/c1-19(2,3)29-18(26)16(30-20)17(25)22-8-6-21(7-9-22)11-14-10-13(12-24)4-5-15(14)23(27)28/h4-5,10,16,24H,6-9,11-12,20H2,1-3H3
InChIKeyFTKUBRXBEJPWRO-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.33
Rot. Bonds7

About tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate

tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 156698590) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate
PubChem CID156698590
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(ON)C(=O)N1CCN(Cc2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O7/c1-19(2,3)29-18(26)16(30-20)17(25)22-8-6-21(7-9-22)11-14-10-13(12-24)4-5-15(14)23(27)28/h4-5,10,16,24H,6-9,11-12,20H2,1-3H3
InChIKeyFTKUBRXBEJPWRO-UHFFFAOYSA-N
XLogP0.33
TPSA148.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate (CID 156698590) is tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate is CC(C)(C)OC(=O)C(ON)C(=O)N1CCN(Cc2cc(CO)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate?
The InChIKey is FTKUBRXBEJPWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-19(2,3)29-18(26)16(30-20)17(25)22-8-6-21(7-9-22)11-14-10-13(12-24)4-5-15(14)23(27)28/h4-5,10,16,24H,6-9,11-12,20H2,1-3H3.
What are the key properties of tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate?
tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 424.45 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 156698590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).