methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate

C12H17ClNO4P — CID 143327879

IUPACmethyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(C)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClNO4P/c1-12(2,11(15)17-3)14-19(4,16)18-10-7-5-9(13)6-8-10/h5-8H,1-4H3,(H,14,16)
InChIKeyGRBZLWPNDBJQMV-UHFFFAOYSA-N
MW305.70 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate

methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate (PubChem CID 143327879) has the molecular formula C12H17ClNO4P and a molecular weight of 305.70 g/mol. Its IUPAC name is methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
PubChem CID143327879
Molecular FormulaC12H17ClNO4P
Molecular Weight305.70 g/mol
Exact Mass305.06
IUPAC Namemethyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(C)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClNO4P/c1-12(2,11(15)17-3)14-19(4,16)18-10-7-5-9(13)6-8-10/h5-8H,1-4H3,(H,14,16)
InChIKeyGRBZLWPNDBJQMV-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate (CID 143327879) is methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(C)(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
The InChIKey is GRBZLWPNDBJQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClNO4P/c1-12(2,11(15)17-3)14-19(4,16)18-10-7-5-9(13)6-8-10/h5-8H,1-4H3,(H,14,16).
What are the key properties of methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate has a molecular weight of 305.70 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).