3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one

C12H18NO4P — CID 123983388

IUPAC3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
SMILESCCOP(=O)(NC(C)C(C)=O)Oc1ccccc1
InChIInChI=1S/C12H18NO4P/c1-4-16-18(15,13-10(2)11(3)14)17-12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,13,15)
InChIKeyNNYZPGDKNUEYGI-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.78
Rot. Bonds7

About 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one

3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one (PubChem CID 123983388) has the molecular formula C12H18NO4P and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one.

Molecular Properties

Compound Name3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
PubChem CID123983388
Molecular FormulaC12H18NO4P
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
SMILESCCOP(=O)(NC(C)C(C)=O)Oc1ccccc1
InChIInChI=1S/C12H18NO4P/c1-4-16-18(15,13-10(2)11(3)14)17-12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,13,15)
InChIKeyNNYZPGDKNUEYGI-UHFFFAOYSA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
1-diethoxyphosphoryl-N-diphenoxyphosphoryl-1-phenylmethanamine
CID 23415563
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
(2R)-N-diphenoxyphosphorylpropan-2-amine;hydron
CID 139084842
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289

Frequently Asked Questions

What is the IUPAC name of 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one?
The IUPAC name of 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one (CID 123983388) is 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one.
What is the SMILES notation for 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one?
The canonical SMILES for 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one is CCOP(=O)(NC(C)C(C)=O)Oc1ccccc1.
What is the InChIKey of 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one?
The InChIKey is NNYZPGDKNUEYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO4P/c1-4-16-18(15,13-10(2)11(3)14)17-12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,13,15).
What are the key properties of 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one?
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one has a molecular weight of 271.25 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one is sourced from PubChem (CID 123983388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).