tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate

C19H34N6O6 — CID 87813594

IUPACtert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCCCC/C(=N\O)C(C)(C)NOC(CNC(=O)OC(C)(C)C)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H34N6O6/c1-7-8-9-15(22-27)19(5,6)23-31-14(12-21-17(26)30-18(2,3)4)13-24-11-10-20-16(24)25(28)29/h10-11,14,23,27H,7-9,12-13H2,1-6H3,(H,21,26)/b22-15+
InChIKeyAOTCWNJDUNRJPL-PXLXIMEGSA-N
MW442.52 g/mol
LogP3.00
Rot. Bonds12

About tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate

tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (PubChem CID 87813594) has the molecular formula C19H34N6O6 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
PubChem CID87813594
Molecular FormulaC19H34N6O6
Molecular Weight442.52 g/mol
Exact Mass442.25
IUPAC Nametert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCCCC/C(=N\O)C(C)(C)NOC(CNC(=O)OC(C)(C)C)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H34N6O6/c1-7-8-9-15(22-27)19(5,6)23-31-14(12-21-17(26)30-18(2,3)4)13-24-11-10-20-16(24)25(28)29/h10-11,14,23,27H,7-9,12-13H2,1-6H3,(H,21,26)/b22-15+
InChIKeyAOTCWNJDUNRJPL-PXLXIMEGSA-N
XLogP3.00
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-Hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxy-2-methylpropanenitrile
CID 133283
(NE)-N-[3-[[(2S)-1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
CID 10883873
(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
CID 11153794
tert-butyl N-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929137
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate
CID 18929146
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
2-Methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one
CID 18929166
tert-butyl N-[(2R)-2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 22870440
tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 22870443
tert-butyl N-[2-[(2-methyl-3-oxoheptan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 53945177
2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine
CID 54312877
2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine
CID 54495553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (CID 87813594) is tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is CCCC/C(=N\O)C(C)(C)NOC(CNC(=O)OC(C)(C)C)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The InChIKey is AOTCWNJDUNRJPL-PXLXIMEGSA-N. The full InChI is InChI=1S/C19H34N6O6/c1-7-8-9-15(22-27)19(5,6)23-31-14(12-21-17(26)30-18(2,3)4)13-24-11-10-20-16(24)25(28)29/h10-11,14,23,27H,7-9,12-13H2,1-6H3,(H,21,26)/b22-15+.
What are the key properties of tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 87813594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).