ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate

C14H21N2O7P — CID 138655609

IUPACethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O7P/c1-5-21-13(17)14(3,4)15-24(20,22-6-2)23-12-9-7-11(8-10-12)16(18)19/h7-10H,5-6H2,1-4H3,(H,15,20)
InChIKeyQVCOCZODRMXPTJ-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.05
Rot. Bonds9

About ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate

ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 138655609) has the molecular formula C14H21N2O7P and a molecular weight of 360.30 g/mol. Its IUPAC name is ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
PubChem CID138655609
Molecular FormulaC14H21N2O7P
Molecular Weight360.30 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O7P/c1-5-21-13(17)14(3,4)15-24(20,22-6-2)23-12-9-7-11(8-10-12)16(18)19/h7-10H,5-6H2,1-4H3,(H,15,20)
InChIKeyQVCOCZODRMXPTJ-UHFFFAOYSA-N
XLogP3.05
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005
2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid
CID 121304000
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 23412936
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 121310000
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 138655609) is ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is QVCOCZODRMXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O7P/c1-5-21-13(17)14(3,4)15-24(20,22-6-2)23-12-9-7-11(8-10-12)16(18)19/h7-10H,5-6H2,1-4H3,(H,15,20).
What are the key properties of ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate?
ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 360.30 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 138655609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).