tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate

C22H35ClNO7P — CID 177122527

IUPACtert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OC(C)(C)C)ccc1OP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C22H35ClNO7P/c1-20(2,3)28-18(25)15-11-12-17(16(13-15)14-24(10)19(23)26)29-32(27,30-21(4,5)6)31-22(7,8)9/h11-13H,14H2,1-10H3
InChIKeyUBORAWOSWXURAJ-UHFFFAOYSA-N
MW491.95 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate (PubChem CID 177122527) has the molecular formula C22H35ClNO7P and a molecular weight of 491.95 g/mol. Its IUPAC name is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate
PubChem CID177122527
Molecular FormulaC22H35ClNO7P
Molecular Weight491.95 g/mol
Exact Mass491.18
IUPAC Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OC(C)(C)C)ccc1OP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C22H35ClNO7P/c1-20(2,3)28-18(25)15-11-12-17(16(13-15)14-24(10)19(23)26)29-32(27,30-21(4,5)6)31-22(7,8)9/h11-13H,14H2,1-10H3
InChIKeyUBORAWOSWXURAJ-UHFFFAOYSA-N
XLogP6.55
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
CID 177122523
ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate
CID 177122504
tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate
CID 91214885
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate
CID 168825983
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 3-[2-methoxyethyl(methyl)carbamoyl]benzoate
CID 138647733
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate (CID 177122527) is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate is CN(Cc1cc(C(=O)OC(C)(C)C)ccc1OP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)Cl.
What is the InChIKey of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate?
The InChIKey is UBORAWOSWXURAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClNO7P/c1-20(2,3)28-18(25)15-11-12-17(16(13-15)14-24(10)19(23)26)29-32(27,30-21(4,5)6)31-22(7,8)9/h11-13H,14H2,1-10H3.
What are the key properties of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate?
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate has a molecular weight of 491.95 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[carbonochloridoyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 177122527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).