ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid

C13H20NO6P — CID 102076632

IUPACethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
SMILESCCOC(=O)NC(c1ccc(OC)cc1)P(=O)(O)OCC
InChIInChI=1S/C13H20NO6P/c1-4-19-13(15)14-12(21(16,17)20-5-2)10-6-8-11(18-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyLAOZGJNUULFNOZ-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.66
Rot. Bonds7

About ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid

ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid (PubChem CID 102076632) has the molecular formula C13H20NO6P and a molecular weight of 317.28 g/mol. Its IUPAC name is ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
PubChem CID102076632
Molecular FormulaC13H20NO6P
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Nameethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
SMILESCCOC(=O)NC(c1ccc(OC)cc1)P(=O)(O)OCC
InChIInChI=1S/C13H20NO6P/c1-4-19-13(15)14-12(21(16,17)20-5-2)10-6-8-11(18-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyLAOZGJNUULFNOZ-UHFFFAOYSA-N
XLogP2.66
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
CID 102076625
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 53405903
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 14340418
ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate
CID 4224876
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid?
The IUPAC name of ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid (CID 102076632) is ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid.
What is the SMILES notation for ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid?
The canonical SMILES for ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid is CCOC(=O)NC(c1ccc(OC)cc1)P(=O)(O)OCC.
What is the InChIKey of ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid?
The InChIKey is LAOZGJNUULFNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO6P/c1-4-19-13(15)14-12(21(16,17)20-5-2)10-6-8-11(18-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid?
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid has a molecular weight of 317.28 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid is sourced from PubChem (CID 102076632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).