[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate

C10H13BrNO6P — CID 56617340

IUPAC[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate
SMILESCON[C@@H](C)C(=O)OP(=O)(O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H13BrNO6P/c1-7(12-16-2)10(13)18-19(14,15)17-9-5-3-8(11)4-6-9/h3-7,12H,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyGEZKXFWLUHPVNP-ZETCQYMHSA-N
MW354.09 g/mol
LogP2.01
Rot. Bonds6

About [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate

[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate (PubChem CID 56617340) has the molecular formula C10H13BrNO6P and a molecular weight of 354.09 g/mol. Its IUPAC name is [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate.

Molecular Properties

Compound Name[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate
PubChem CID56617340
Molecular FormulaC10H13BrNO6P
Molecular Weight354.09 g/mol
Exact Mass352.97
IUPAC Name[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate
SMILESCON[C@@H](C)C(=O)OP(=O)(O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H13BrNO6P/c1-7(12-16-2)10(13)18-19(14,15)17-9-5-3-8(11)4-6-9/h3-7,12H,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyGEZKXFWLUHPVNP-ZETCQYMHSA-N
XLogP2.01
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.09
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[chloro-(4-fluorophenoxy)phosphoryl] (2S)-2-(methoxyamino)propanoate
CID 20598686
phosphono (2S)-2-(methoxyamino)propanoate
CID 21349700
(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
CID 89194973
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate
CID 20598722
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl 2-bromo-2-(4-bromophenoxy)acetate
CID 154287154
(4-bromophenoxy)-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 90160123
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
CID 21179974
2-(4-bromophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7028135
[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate
CID 175426192

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate?
The IUPAC name of [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate (CID 56617340) is [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate.
What is the SMILES notation for [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate?
The canonical SMILES for [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate is CON[C@@H](C)C(=O)OP(=O)(O)Oc1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate?
The InChIKey is GEZKXFWLUHPVNP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13BrNO6P/c1-7(12-16-2)10(13)18-19(14,15)17-9-5-3-8(11)4-6-9/h3-7,12H,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate?
[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate has a molecular weight of 354.09 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate is sourced from PubChem (CID 56617340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).