[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).