dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate

C20H31FNO7P — CID 11155076

IUPACdimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate
SMILESCCOP(=O)(OCC)C(NCC(C)(C)C(C(=O)OC)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C20H31FNO7P/c1-7-28-30(25,29-8-2)17(14-9-11-15(21)12-10-14)22-13-20(3,4)16(18(23)26-5)19(24)27-6/h9-12,16-17,22H,7-8,13H2,1-6H3
InChIKeyYDOLQEITKWBNBJ-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.67
Rot. Bonds12

About dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate

dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate (PubChem CID 11155076) has the molecular formula C20H31FNO7P and a molecular weight of 447.44 g/mol. Its IUPAC name is dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate
PubChem CID11155076
Molecular FormulaC20H31FNO7P
Molecular Weight447.44 g/mol
Exact Mass447.18
IUPAC Namedimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate
SMILESCCOP(=O)(OCC)C(NCC(C)(C)C(C(=O)OC)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C20H31FNO7P/c1-7-28-30(25,29-8-2)17(14-9-11-15(21)12-10-14)22-13-20(3,4)16(18(23)26-5)19(24)27-6/h9-12,16-17,22H,7-8,13H2,1-6H3
InChIKeyYDOLQEITKWBNBJ-UHFFFAOYSA-N
XLogP3.67
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
2-diethoxyphosphoryl-1-(4-fluorophenyl)ethanamine
CID 12749368
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
1-[(2R)-1-diethoxyphosphorylpropan-2-yl]-4-fluorobenzene
CID 102523077
ethoxy-[(4-fluorophenyl)-hydroxymethyl]phosphinic acid
CID 11042650
N-benzyl-1-dimethoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 563390
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
CID 112500750

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate (CID 11155076) is dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate is CCOP(=O)(OCC)C(NCC(C)(C)C(C(=O)OC)C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate?
The InChIKey is YDOLQEITKWBNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FNO7P/c1-7-28-30(25,29-8-2)17(14-9-11-15(21)12-10-14)22-13-20(3,4)16(18(23)26-5)19(24)27-6/h9-12,16-17,22H,7-8,13H2,1-6H3.
What are the key properties of dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate?
dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate has a molecular weight of 447.44 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]-2-methylpropan-2-yl]propanedioate is sourced from PubChem (CID 11155076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).