methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate

C9H18NO4P — CID 15341914

IUPACmethyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CP(C)(C)=O
InChIInChI=1S/C9H18NO4P/c1-10(7-15(3,4)13)8(11)5-6-9(12)14-2/h5-7H2,1-4H3
InChIKeyPPJGTANKXNSYIE-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate

methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate (PubChem CID 15341914) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate
PubChem CID15341914
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Namemethyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CP(C)(C)=O
InChIInChI=1S/C9H18NO4P/c1-10(7-15(3,4)13)8(11)5-6-9(12)14-2/h5-7H2,1-4H3
InChIKeyPPJGTANKXNSYIE-UHFFFAOYSA-N
XLogP0.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoate
CID 43407383
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
[(3-methoxy-3-oxopropyl)-methylamino]phosphonic acid
CID 88812958
methyl 3-[3-ethoxypropanoyl(methyl)amino]propanoate
CID 62590846
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 3-[(2-bromoacetyl)-methylamino]propanoate
CID 63679346
methyl 5-(dimethylamino)-5-oxopentanoate
CID 11615262
methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate
CID 550731
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
CID 110733429
methyl 4-[cyclohexyl(methyl)amino]-4-oxobutanoate
CID 115174643
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
methyl 2-[3-aminopropanoyl(methyl)amino]acetate;hydrochloride
CID 155943272

Frequently Asked Questions

What is the IUPAC name of methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate (CID 15341914) is methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)CP(C)(C)=O.
What is the InChIKey of methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate?
The InChIKey is PPJGTANKXNSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-10(7-15(3,4)13)8(11)5-6-9(12)14-2/h5-7H2,1-4H3.
What are the key properties of methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate?
methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate has a molecular weight of 235.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[dimethylphosphorylmethyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 15341914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).