tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate

C11H19N5O5 — CID 18929137

IUPACtert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ccnc1[N+](=O)[O-])ON
InChIInChI=1S/C11H19N5O5/c1-11(2,3)20-10(17)14-6-8(21-12)7-15-5-4-13-9(15)16(18)19/h4-5,8H,6-7,12H2,1-3H3,(H,14,17)
InChIKeyZHXGCJGSZVQZPN-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.57
Rot. Bonds6

About tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate

tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (PubChem CID 18929137) has the molecular formula C11H19N5O5 and a molecular weight of 301.30 g/mol. Its IUPAC name is tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
PubChem CID18929137
Molecular FormulaC11H19N5O5
Molecular Weight301.30 g/mol
Exact Mass301.14
IUPAC Nametert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ccnc1[N+](=O)[O-])ON
InChIInChI=1S/C11H19N5O5/c1-11(2,3)20-10(17)14-6-8(21-12)7-15-5-4-13-9(15)16(18)19/h4-5,8H,6-7,12H2,1-3H3,(H,14,17)
InChIKeyZHXGCJGSZVQZPN-UHFFFAOYSA-N
XLogP0.57
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045621
hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045622
Rsu 1137
CID 127336
1-(Ethylamino)-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol
CID 432425
3-(2-hydroxy-3-(2-nitro-1H-imidazol-1-yl)propyl)-2-oxazolidinone
CID 195624
(2-Me-5-NO2-imidoazol-2yl)Et-carbamic acid, i-Pr
CID 13011479
tert-butyl N-[2-amino-1-(1-methyl-1H-imidazol-2-yl)ethyl]carbamate
CID 130760837
N (2-hydroxyethyl)-2-nitroimidazole-1-acetamide acetate
CID 100510
Rsu 1130
CID 196595
tert-Butyl [3-(1H-imidazol-1-yl)propyl]carbamate
CID 65143044
Butyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate
CID 13011480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (CID 18929137) is tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCC(Cn1ccnc1[N+](=O)[O-])ON.
What is the InChIKey of tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The InChIKey is ZHXGCJGSZVQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O5/c1-11(2,3)20-10(17)14-6-8(21-12)7-15-5-4-13-9(15)16(18)19/h4-5,8H,6-7,12H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate has a molecular weight of 301.30 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 18929137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).