prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate

C7H13NO4 — CID 87329144

IUPACprop-2-enyl 2-(1,1-dihydroxyethylamino)acetate
SMILESC=CCOC(=O)CNC(C)(O)O
InChIInChI=1S/C7H13NO4/c1-3-4-12-6(9)5-8-7(2,10)11/h3,8,10-11H,1,4-5H2,2H3
InChIKeyFBQZVROSXHRGGG-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.04
Rot. Bonds5

About prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate

prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate (PubChem CID 87329144) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1,1-dihydroxyethylamino)acetate
PubChem CID87329144
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameprop-2-enyl 2-(1,1-dihydroxyethylamino)acetate
SMILESC=CCOC(=O)CNC(C)(O)O
InChIInChI=1S/C7H13NO4/c1-3-4-12-6(9)5-8-7(2,10)11/h3,8,10-11H,1,4-5H2,2H3
InChIKeyFBQZVROSXHRGGG-UHFFFAOYSA-N
XLogP-1.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate?
The IUPAC name of prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate (CID 87329144) is prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate.
What is the SMILES notation for prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate?
The canonical SMILES for prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate is C=CCOC(=O)CNC(C)(O)O.
What is the InChIKey of prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate?
The InChIKey is FBQZVROSXHRGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-4-12-6(9)5-8-7(2,10)11/h3,8,10-11H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate?
prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate has a molecular weight of 175.18 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(1,1-dihydroxyethylamino)acetate is sourced from PubChem (CID 87329144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).