ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium

C8H16NO3+ — CID 54173426

IUPACethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CO)C(=O)OCC
InChIInChI=1S/C8H16NO3/c1-4-6-9(3,7-10)8(11)12-5-2/h4,10H,1,5-7H2,2-3H3/q+1
InChIKeyVOXZMLUTDPHJIX-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.73
Rot. Bonds4

About ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium

ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium (PubChem CID 54173426) has the molecular formula C8H16NO3+ and a molecular weight of 174.22 g/mol. Its IUPAC name is ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium.

Molecular Properties

Compound Nameethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium
PubChem CID54173426
Molecular FormulaC8H16NO3+
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Nameethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CO)C(=O)OCC
InChIInChI=1S/C8H16NO3/c1-4-6-9(3,7-10)8(11)12-5-2/h4,10H,1,5-7H2,2-3H3/q+1
InChIKeyVOXZMLUTDPHJIX-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium?
The IUPAC name of ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium (CID 54173426) is ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium.
What is the SMILES notation for ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium?
The canonical SMILES for ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium is C=CC[N+](C)(CO)C(=O)OCC.
What is the InChIKey of ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium?
The InChIKey is VOXZMLUTDPHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO3/c1-4-6-9(3,7-10)8(11)12-5-2/h4,10H,1,5-7H2,2-3H3/q+1.
What are the key properties of ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium?
ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium has a molecular weight of 174.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-(hydroxymethyl)-methyl-prop-2-enylazanium is sourced from PubChem (CID 54173426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).