3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate

C10H19NO4 — CID 171465509

IUPAC3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate
SMILESCC(C)C(=O)OC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C10H19NO4/c1-8(2)10(14)15-7-11(3,4)6-5-9(12)13/h8H,5-7H2,1-4H3
InChIKeyFSAJQNIEZMFBHW-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.64
Rot. Bonds6

About 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate

3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate (PubChem CID 171465509) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate
PubChem CID171465509
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate
SMILESCC(C)C(=O)OC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C10H19NO4/c1-8(2)10(14)15-7-11(3,4)6-5-9(12)13/h8H,5-7H2,1-4H3
InChIKeyFSAJQNIEZMFBHW-UHFFFAOYSA-N
XLogP-0.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane
CID 159791768
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
CID 134551571
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
dimethyl-(2-octyldecanoyloxymethyl)-propylazanium
CID 161498040
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium (3R)-3-hydroxybutanoate
CID 23704427
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
(5R)-5-hydroxyhexanoate
CID 7131042
2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
CID 140799684

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate (CID 171465509) is 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate is CC(C)C(=O)OC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate?
The InChIKey is FSAJQNIEZMFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-8(2)10(14)15-7-11(3,4)6-5-9(12)13/h8H,5-7H2,1-4H3.
What are the key properties of 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate?
3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate has a molecular weight of 217.26 g/mol, XLogP of -0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate is sourced from PubChem (CID 171465509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).