phenyl 2-(hydroxyamino)propanoate

C9H11NO3 — CID 88707618

IUPACphenyl 2-(hydroxyamino)propanoate
SMILESCC(NO)C(=O)Oc1ccccc1
InChIInChI=1S/C9H11NO3/c1-7(10-12)9(11)13-8-5-3-2-4-6-8/h2-7,10,12H,1H3
InChIKeyULWODPIJLBKCBN-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.96
Rot. Bonds3

About phenyl 2-(hydroxyamino)propanoate

phenyl 2-(hydroxyamino)propanoate (PubChem CID 88707618) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is phenyl 2-(hydroxyamino)propanoate.

Molecular Properties

Compound Namephenyl 2-(hydroxyamino)propanoate
PubChem CID88707618
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namephenyl 2-(hydroxyamino)propanoate
SMILESCC(NO)C(=O)Oc1ccccc1
InChIInChI=1S/C9H11NO3/c1-7(10-12)9(11)13-8-5-3-2-4-6-8/h2-7,10,12H,1H3
InChIKeyULWODPIJLBKCBN-UHFFFAOYSA-N
XLogP0.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate
CID 54544235
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl 2-(dimethylamino)-5-(methylamino)-5-oxopentanoate
CID 67639492
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
phenyl (E)-2-methyl-4-phenylbut-3-enoate
CID 11482156
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
ethane;methyl phenyl carbonate
CID 91113838
(2S)-2-(phenoxyamino)propanoic acid
CID 88593893

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(hydroxyamino)propanoate?
The IUPAC name of phenyl 2-(hydroxyamino)propanoate (CID 88707618) is phenyl 2-(hydroxyamino)propanoate.
What is the SMILES notation for phenyl 2-(hydroxyamino)propanoate?
The canonical SMILES for phenyl 2-(hydroxyamino)propanoate is CC(NO)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(hydroxyamino)propanoate?
The InChIKey is ULWODPIJLBKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7(10-12)9(11)13-8-5-3-2-4-6-8/h2-7,10,12H,1H3.
What are the key properties of phenyl 2-(hydroxyamino)propanoate?
phenyl 2-(hydroxyamino)propanoate has a molecular weight of 181.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(hydroxyamino)propanoate is sourced from PubChem (CID 88707618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).