[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate

C17H31N2O5P — CID 23562405

IUPAC[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1C(C)COC1COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C17H31N2O5P/c1-12(2)19(13(3)4)25(22-9-7-8-18)23-11-16-17(24-15(6)20)14(5)10-21-16/h12-14,16-17H,7,9-11H2,1-6H3
InChIKeyJZNJLGLODCJQTI-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.25
Rot. Bonds10

About [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate

[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate (PubChem CID 23562405) has the molecular formula C17H31N2O5P and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
PubChem CID23562405
Molecular FormulaC17H31N2O5P
Molecular Weight374.42 g/mol
Exact Mass374.20
IUPAC Name[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1C(C)COC1COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C17H31N2O5P/c1-12(2)19(13(3)4)25(22-9-7-8-18)23-11-16-17(24-15(6)20)14(5)10-21-16/h12-14,16-17H,7,9-11H2,1-6H3
InChIKeyJZNJLGLODCJQTI-UHFFFAOYSA-N
XLogP3.25
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559
[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
CID 142588185
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate
CID 59016530
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate
CID 170630548
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71021999
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]piperidine-4-carboxamide
CID 140513434
[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562413
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258

Frequently Asked Questions

What is the IUPAC name of [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate?
The IUPAC name of [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate (CID 23562405) is [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate is CC(=O)OC1C(C)COC1COP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate?
The InChIKey is JZNJLGLODCJQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N2O5P/c1-12(2)19(13(3)4)25(22-9-7-8-18)23-11-16-17(24-15(6)20)14(5)10-21-16/h12-14,16-17H,7,9-11H2,1-6H3.
What are the key properties of [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate?
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate has a molecular weight of 374.42 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 23562405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).