bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate

C10H21Cl2N2O4P — CID 72551281

IUPACbis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(NCCCl)NCCCl
InChIInChI=1S/C10H21Cl2N2O4P/c1-10(2,3)9(15)17-8-18-19(16,13-6-4-11)14-7-5-12/h4-8H2,1-3H3,(H2,13,14,16)
InChIKeyWKJFTHHSWBLOMC-UHFFFAOYSA-N
MW335.17 g/mol
LogP2.31
Rot. Bonds9

About bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate

bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate (PubChem CID 72551281) has the molecular formula C10H21Cl2N2O4P and a molecular weight of 335.17 g/mol. Its IUPAC name is bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
PubChem CID72551281
Molecular FormulaC10H21Cl2N2O4P
Molecular Weight335.17 g/mol
Exact Mass334.06
IUPAC Namebis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(NCCCl)NCCCl
InChIInChI=1S/C10H21Cl2N2O4P/c1-10(2,3)9(15)17-8-18-19(16,13-6-4-11)14-7-5-12/h4-8H2,1-3H3,(H2,13,14,16)
InChIKeyWKJFTHHSWBLOMC-UHFFFAOYSA-N
XLogP2.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide
CID 161462053
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176768542
[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 130417351
[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 156661192
(carbamoylamino)methyl 2,2-dimethylpropanoate
CID 147206846
[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 145072882
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 155546594
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
N-(2-chloroethyl)-methylphosphonamidic acid
CID 58265802

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate (CID 72551281) is bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(NCCCl)NCCCl.
What is the InChIKey of bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate?
The InChIKey is WKJFTHHSWBLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl2N2O4P/c1-10(2,3)9(15)17-8-18-19(16,13-6-4-11)14-7-5-12/h4-8H2,1-3H3,(H2,13,14,16).
What are the key properties of bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate?
bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate has a molecular weight of 335.17 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 72551281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).