methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate

C15H22NO7P — CID 11068333

IUPACmethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H22NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,16,18)
InChIKeyKREPFQCNXAYHAW-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.68
Rot. Bonds9

About methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate

methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 11068333) has the molecular formula C15H22NO7P and a molecular weight of 359.32 g/mol. Its IUPAC name is methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID11068333
Molecular FormulaC15H22NO7P
Molecular Weight359.32 g/mol
Exact Mass359.11
IUPAC Namemethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H22NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,16,18)
InChIKeyKREPFQCNXAYHAW-UHFFFAOYSA-N
XLogP2.68
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate (CID 11068333) is methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate is CCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is KREPFQCNXAYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 359.32 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 11068333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).