propyl 2-hydroxy-2-(prop-2-enoylamino)acetate

C8H13NO4 — CID 18954902

IUPACpropyl 2-hydroxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(O)C(=O)OCCC
InChIInChI=1S/C8H13NO4/c1-3-5-13-8(12)7(11)9-6(10)4-2/h4,7,11H,2-3,5H2,1H3,(H,9,10)
InChIKeyITBIIFIZMLUSMG-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.44
Rot. Bonds5

About propyl 2-hydroxy-2-(prop-2-enoylamino)acetate

propyl 2-hydroxy-2-(prop-2-enoylamino)acetate (PubChem CID 18954902) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is propyl 2-hydroxy-2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Namepropyl 2-hydroxy-2-(prop-2-enoylamino)acetate
PubChem CID18954902
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namepropyl 2-hydroxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(O)C(=O)OCCC
InChIInChI=1S/C8H13NO4/c1-3-5-13-8(12)7(11)9-6(10)4-2/h4,7,11H,2-3,5H2,1H3,(H,9,10)
InChIKeyITBIIFIZMLUSMG-UHFFFAOYSA-N
XLogP-0.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
The IUPAC name of propyl 2-hydroxy-2-(prop-2-enoylamino)acetate (CID 18954902) is propyl 2-hydroxy-2-(prop-2-enoylamino)acetate.
What is the SMILES notation for propyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
The canonical SMILES for propyl 2-hydroxy-2-(prop-2-enoylamino)acetate is C=CC(=O)NC(O)C(=O)OCCC.
What is the InChIKey of propyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
The InChIKey is ITBIIFIZMLUSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-5-13-8(12)7(11)9-6(10)4-2/h4,7,11H,2-3,5H2,1H3,(H,9,10).
What are the key properties of propyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
propyl 2-hydroxy-2-(prop-2-enoylamino)acetate has a molecular weight of 187.19 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxy-2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 18954902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).