ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate

C17H27ClNO5P — CID 177122504

IUPACditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate
SMILESCN(Cc1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)Cl
InChIInChI=1S/C17H27ClNO5P/c1-16(2,3)23-25(21,24-17(4,5)6)22-14-10-8-13(9-11-14)12-19(7)15(18)20/h8-11H,12H2,1-7H3
InChIKeyYULWNFHIXKVYEO-UHFFFAOYSA-N
MW391.83 g/mol
LogP5.59
Rot. Bonds6

About ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate

ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate (PubChem CID 177122504) has the molecular formula C17H27ClNO5P and a molecular weight of 391.83 g/mol. Its IUPAC name is ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate
PubChem CID177122504
Molecular FormulaC17H27ClNO5P
Molecular Weight391.83 g/mol
Exact Mass391.13
IUPAC Nameditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate
SMILESCN(Cc1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)Cl
InChIInChI=1S/C17H27ClNO5P/c1-16(2,3)23-25(21,24-17(4,5)6)22-14-10-8-13(9-11-14)12-19(7)15(18)20/h8-11H,12H2,1-7H3
InChIKeyYULWNFHIXKVYEO-UHFFFAOYSA-N
XLogP5.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.83
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[carbonochloridoyl(methyl)amino]methyl]benzoate
CID 177122527
propyl N-methyl-N-[(4-phosphonooxyphenyl)methyl]carbamate
CID 176979366
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
3-amino-N-[(4-methoxyphenyl)methyl]-N,2,2,3-tetramethylbutanamide
CID 65269943
3-amino-N-[(4-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide;hydrochloride
CID 119680480
N-[(4-aminophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112601790
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
N-benzyl-N-methylcarbamoyl chloride;N-methyl-1-phenylmethanamine
CID 167666361
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
N-[[4-[[acetyl(methyl)amino]methyl]phenyl]methyl]-N-methylacetamide
CID 20593123

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate?
The IUPAC name of ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate (CID 177122504) is ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate.
What is the SMILES notation for ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate?
The canonical SMILES for ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate is CN(Cc1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)Cl.
What is the InChIKey of ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate?
The InChIKey is YULWNFHIXKVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClNO5P/c1-16(2,3)23-25(21,24-17(4,5)6)22-14-10-8-13(9-11-14)12-19(7)15(18)20/h8-11H,12H2,1-7H3.
What are the key properties of ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate?
ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate has a molecular weight of 391.83 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-[[carbonochloridoyl(methyl)amino]methyl]phenyl] phosphate is sourced from PubChem (CID 177122504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).