methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate

C12H23N2O4P — CID 59593926

IUPACmethyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
SMILES[C-]#[N+]CCOP(OCC(=O)OC)N(C(C)C)C(C)C
InChIInChI=1S/C12H23N2O4P/c1-10(2)14(11(3)4)19(17-8-7-13-5)18-9-12(15)16-6/h10-11H,7-9H2,1-4,6H3
InChIKeyFBOLTWVPEATXMR-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.46
Rot. Bonds9

About methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate

methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate (PubChem CID 59593926) has the molecular formula C12H23N2O4P and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
PubChem CID59593926
Molecular FormulaC12H23N2O4P
Molecular Weight290.30 g/mol
Exact Mass290.14
IUPAC Namemethyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
SMILES[C-]#[N+]CCOP(OCC(=O)OC)N(C(C)C)C(C)C
InChIInChI=1S/C12H23N2O4P/c1-10(2)14(11(3)4)19(17-8-7-13-5)18-9-12(15)16-6/h10-11H,7-9H2,1-4,6H3
InChIKeyFBOLTWVPEATXMR-UHFFFAOYSA-N
XLogP2.46
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide
CID 159603289
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911
N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 20726650
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
CID 58919153
methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate
CID 153419796
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropylcarbamic acid
CID 91605110
CID 160595962
CID 160595962
N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;methane
CID 158239272
1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159138976
CID 59628390
CID 59628390
(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one
CID 58436218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate?
The IUPAC name of methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate (CID 59593926) is methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate.
What is the SMILES notation for methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate?
The canonical SMILES for methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate is [C-]#[N+]CCOP(OCC(=O)OC)N(C(C)C)C(C)C.
What is the InChIKey of methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate?
The InChIKey is FBOLTWVPEATXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O4P/c1-10(2)14(11(3)4)19(17-8-7-13-5)18-9-12(15)16-6/h10-11H,7-9H2,1-4,6H3.
What are the key properties of methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate?
methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate has a molecular weight of 290.30 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate is sourced from PubChem (CID 59593926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).