[2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate

C8H17NO5P- — CID 163866587

IUPAC[2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate
SMILESCC(=O)OCC(C)COP(C)(=O)N(C)[O-]
InChIInChI=1S/C8H17NO5P/c1-7(5-13-8(2)10)6-14-15(4,12)9(3)11/h7H,5-6H2,1-4H3/q-1
InChIKeyRXEAOTCOJZZIKU-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.45
Rot. Bonds6

About [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate

[2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate (PubChem CID 163866587) has the molecular formula C8H17NO5P- and a molecular weight of 238.20 g/mol. Its IUPAC name is [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate
PubChem CID163866587
Molecular FormulaC8H17NO5P-
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name[2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate
SMILESCC(=O)OCC(C)COP(C)(=O)N(C)[O-]
InChIInChI=1S/C8H17NO5P/c1-7(5-13-8(2)10)6-14-15(4,12)9(3)11/h7H,5-6H2,1-4H3/q-1
InChIKeyRXEAOTCOJZZIKU-UHFFFAOYSA-N
XLogP1.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethoxy-hydroxy-methylidene-λ5-phosphanyl]oxy-2-methylpropyl] acetate
CID 143546080
2,5-dimethylhexyl acetate
CID 90020662
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-methylbutyl acetate
CID 90958828
methane;2-methylbutyl acetate
CID 160631044
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
N,N-dimethylmethanamine;2-hydroxypropyl acetate;hydrochloride
CID 173444949
2-methylpropyl acetate;hydrate
CID 86585368
2-chloropropyl acetate
CID 527885
2-hydroxypropyl acetate;mercury
CID 174858394
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate?
The IUPAC name of [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate (CID 163866587) is [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate.
What is the SMILES notation for [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate?
The canonical SMILES for [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate is CC(=O)OCC(C)COP(C)(=O)N(C)[O-].
What is the InChIKey of [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate?
The InChIKey is RXEAOTCOJZZIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5P/c1-7(5-13-8(2)10)6-14-15(4,12)9(3)11/h7H,5-6H2,1-4H3/q-1.
What are the key properties of [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate?
[2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate has a molecular weight of 238.20 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[methyl-[methyl(oxido)amino]phosphoryl]oxypropyl] acetate is sourced from PubChem (CID 163866587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).