N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide

C13H18NO8P — CID 22754471

IUPACN-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide
SMILESCCOC(=O)c1cccc(C[N+]([O-])(CC(=O)O)CP(=O)(O)O)c1
InChIInChI=1S/C13H18NO8P/c1-2-22-13(17)11-5-3-4-10(6-11)7-14(18,8-12(15)16)9-23(19,20)21/h3-6H,2,7-9H2,1H3,(H,15,16)(H2,19,20,21)
InChIKeyUEXVIMWKXCLOPH-UHFFFAOYSA-N
MW347.26 g/mol
LogP0.90
Rot. Bonds8

About N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide

N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide (PubChem CID 22754471) has the molecular formula C13H18NO8P and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide.

Molecular Properties

Compound NameN-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide
PubChem CID22754471
Molecular FormulaC13H18NO8P
Molecular Weight347.26 g/mol
Exact Mass347.08
IUPAC NameN-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide
SMILESCCOC(=O)c1cccc(C[N+]([O-])(CC(=O)O)CP(=O)(O)O)c1
InChIInChI=1S/C13H18NO8P/c1-2-22-13(17)11-5-3-4-10(6-11)7-14(18,8-12(15)16)9-23(19,20)21/h3-6H,2,7-9H2,1H3,(H,15,16)(H2,19,20,21)
InChIKeyUEXVIMWKXCLOPH-UHFFFAOYSA-N
XLogP0.90
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide?
The IUPAC name of N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide (CID 22754471) is N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide.
What is the SMILES notation for N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide?
The canonical SMILES for N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide is CCOC(=O)c1cccc(C[N+]([O-])(CC(=O)O)CP(=O)(O)O)c1.
What is the InChIKey of N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide?
The InChIKey is UEXVIMWKXCLOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO8P/c1-2-22-13(17)11-5-3-4-10(6-11)7-14(18,8-12(15)16)9-23(19,20)21/h3-6H,2,7-9H2,1H3,(H,15,16)(H2,19,20,21).
What are the key properties of N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide?
N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide has a molecular weight of 347.26 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide is sourced from PubChem (CID 22754471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).