[(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate

C9H20N2O9 — CID 88977518

IUPAC[(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCC[C@@H](CON(O)O)ON(O)O
InChIInChI=1S/C9H20N2O9/c1-9(2,3)19-8(12)17-5-4-7(20-11(15)16)6-18-10(13)14/h7,13-16H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyWIUSXZGLFWEJPL-ZETCQYMHSA-N
MW300.26 g/mol
LogP0.72
Rot. Bonds8

About [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate

[(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate (PubChem CID 88977518) has the molecular formula C9H20N2O9 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate
PubChem CID88977518
Molecular FormulaC9H20N2O9
Molecular Weight300.26 g/mol
Exact Mass300.12
IUPAC Name[(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCC[C@@H](CON(O)O)ON(O)O
InChIInChI=1S/C9H20N2O9/c1-9(2,3)19-8(12)17-5-4-7(20-11(15)16)6-18-10(13)14/h7,13-16H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyWIUSXZGLFWEJPL-ZETCQYMHSA-N
XLogP0.72
TPSA141.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.26
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-aminopentyl tert-butyl carbonate
CID 174407601
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
2-bromoethyl tert-butyl carbonate
CID 165178852
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl N-(2-aminopropoxy)-N-methylcarbamate
CID 105456367
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
tert-butyl pentan-3-yl carbonate
CID 88907075
1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate
CID 139754900
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate?
The IUPAC name of [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate (CID 88977518) is [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate.
What is the SMILES notation for [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate?
The canonical SMILES for [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate is CC(C)(C)OC(=O)OCC[C@@H](CON(O)O)ON(O)O.
What is the InChIKey of [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate?
The InChIKey is WIUSXZGLFWEJPL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H20N2O9/c1-9(2,3)19-8(12)17-5-4-7(20-11(15)16)6-18-10(13)14/h7,13-16H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate?
[(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate has a molecular weight of 300.26 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-bis[(dihydroxyamino)oxy]butyl] tert-butyl carbonate is sourced from PubChem (CID 88977518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).