4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide

C11H16N2O5 — CID 163165267

IUPAC4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)N[C@H](CO)[C@H](O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C11H16N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,13-14,16-17H,6H2,1H3,(H,12,15)/t10-,11-/m1/s1
InChIKeySMJKYQFMIRSKIW-GHMZBOCLSA-N
MW256.26 g/mol
LogP-1.38
Rot. Bonds5

About 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide

4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide (PubChem CID 163165267) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
PubChem CID163165267
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)N[C@H](CO)[C@H](O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C11H16N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,13-14,16-17H,6H2,1H3,(H,12,15)/t10-,11-/m1/s1
InChIKeySMJKYQFMIRSKIW-GHMZBOCLSA-N
XLogP-1.38
TPSA117.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
N-[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]acetamide
CID 163165268
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide
CID 163153463
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
CID 101364759
N-[1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]propanamide
CID 163155483
N-[(1S,2R)-1,3-dihydroxy-1-quinolin-6-ylpropan-2-yl]acetamide
CID 125463975
4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
CID 21143404
2,2-dichloro-N-[1-(4-chlorophenyl)-1,3-dihydroxypropan-2-yl]acetamide
CID 23274982
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide (CID 163165267) is 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide is CC(=O)N[C@H](CO)[C@H](O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
The InChIKey is SMJKYQFMIRSKIW-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,13-14,16-17H,6H2,1H3,(H,12,15)/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide has a molecular weight of 256.26 g/mol, XLogP of -1.38, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163165267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).