(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one

C12H16Cl2NO3P — CID 141239540

IUPAC(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one
SMILESCC(C)[C@H](NOCc1ccccc1)C(=O)P(=O)(Cl)Cl
InChIInChI=1S/C12H16Cl2NO3P/c1-9(2)11(12(16)19(13,14)17)15-18-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3/t11-/m0/s1
InChIKeyPKPIUKUISLJDGS-NSHDSACASA-N
MW324.14 g/mol
LogP3.93
Rot. Bonds7

About (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one

(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one (PubChem CID 141239540) has the molecular formula C12H16Cl2NO3P and a molecular weight of 324.14 g/mol. Its IUPAC name is (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one
PubChem CID141239540
Molecular FormulaC12H16Cl2NO3P
Molecular Weight324.14 g/mol
Exact Mass323.02
IUPAC Name(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one
SMILESCC(C)[C@H](NOCc1ccccc1)C(=O)P(=O)(Cl)Cl
InChIInChI=1S/C12H16Cl2NO3P/c1-9(2)11(12(16)19(13,14)17)15-18-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3/t11-/m0/s1
InChIKeyPKPIUKUISLJDGS-NSHDSACASA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
CID 174388539
1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride
CID 174923715
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
[chloro(naphthalen-1-yl)phosphoryl] (2S)-2-(phenylmethoxyamino)propanoate
CID 91435902
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
N-phenyl-2-(phenylmethoxyamino)propanamide
CID 60682905
1-(phenylmethoxyamino)ethylphosphonous acid
CID 19880141
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702

Frequently Asked Questions

What is the IUPAC name of (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one?
The IUPAC name of (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one (CID 141239540) is (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one.
What is the SMILES notation for (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one?
The canonical SMILES for (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one is CC(C)[C@H](NOCc1ccccc1)C(=O)P(=O)(Cl)Cl.
What is the InChIKey of (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one?
The InChIKey is PKPIUKUISLJDGS-NSHDSACASA-N. The full InChI is InChI=1S/C12H16Cl2NO3P/c1-9(2)11(12(16)19(13,14)17)15-18-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one?
(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one has a molecular weight of 324.14 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one is sourced from PubChem (CID 141239540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).