[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate

C11H22NO7P — CID 12063673

IUPAC[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
SMILESCCOC(=O)NC(COC(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H22NO7P/c1-5-16-11(14)12-10(8-17-9(4)13)20(15,18-6-2)19-7-3/h10H,5-8H2,1-4H3,(H,12,14)
InChIKeyNMTITELHJUUGAF-UHFFFAOYSA-N
MW311.27 g/mol
LogP1.89
Rot. Bonds9

About [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate

[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate (PubChem CID 12063673) has the molecular formula C11H22NO7P and a molecular weight of 311.27 g/mol. Its IUPAC name is [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate.

Molecular Properties

Compound Name[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
PubChem CID12063673
Molecular FormulaC11H22NO7P
Molecular Weight311.27 g/mol
Exact Mass311.11
IUPAC Name[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
SMILESCCOC(=O)NC(COC(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H22NO7P/c1-5-16-11(14)12-10(8-17-9(4)13)20(15,18-6-2)19-7-3/h10H,5-8H2,1-4H3,(H,12,14)
InChIKeyNMTITELHJUUGAF-UHFFFAOYSA-N
XLogP1.89
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
CID 15194576
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
1,2-dimethoxyethane;ethyl acetate
CID 87198031
ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate
CID 71382883
ethyl acetate;methanol;hydrate
CID 87229017
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312

Frequently Asked Questions

What is the IUPAC name of [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate?
The IUPAC name of [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate (CID 12063673) is [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate.
What is the SMILES notation for [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate?
The canonical SMILES for [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate is CCOC(=O)NC(COC(C)=O)P(=O)(OCC)OCC.
What is the InChIKey of [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate?
The InChIKey is NMTITELHJUUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO7P/c1-5-16-11(14)12-10(8-17-9(4)13)20(15,18-6-2)19-7-3/h10H,5-8H2,1-4H3,(H,12,14).
What are the key properties of [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate?
[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate has a molecular weight of 311.27 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate is sourced from PubChem (CID 12063673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).