butyl 2-(but-2-enoylamino)-2-hydroxyacetate

C10H17NO4 — CID 86742297

IUPACbutyl 2-(but-2-enoylamino)-2-hydroxyacetate
SMILESCC=CC(=O)NC(O)C(=O)OCCCC
InChIInChI=1S/C10H17NO4/c1-3-5-7-15-10(14)9(13)11-8(12)6-4-2/h4,6,9,13H,3,5,7H2,1-2H3,(H,11,12)
InChIKeyRRNAHZOCUSNJNS-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.34
Rot. Bonds6

About butyl 2-(but-2-enoylamino)-2-hydroxyacetate

butyl 2-(but-2-enoylamino)-2-hydroxyacetate (PubChem CID 86742297) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is butyl 2-(but-2-enoylamino)-2-hydroxyacetate.

Molecular Properties

Compound Namebutyl 2-(but-2-enoylamino)-2-hydroxyacetate
PubChem CID86742297
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namebutyl 2-(but-2-enoylamino)-2-hydroxyacetate
SMILESCC=CC(=O)NC(O)C(=O)OCCCC
InChIInChI=1S/C10H17NO4/c1-3-5-7-15-10(14)9(13)11-8(12)6-4-2/h4,6,9,13H,3,5,7H2,1-2H3,(H,11,12)
InChIKeyRRNAHZOCUSNJNS-UHFFFAOYSA-N
XLogP0.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-(but-2-enoylamino)-2-hydroxyacetate?
The IUPAC name of butyl 2-(but-2-enoylamino)-2-hydroxyacetate (CID 86742297) is butyl 2-(but-2-enoylamino)-2-hydroxyacetate.
What is the SMILES notation for butyl 2-(but-2-enoylamino)-2-hydroxyacetate?
The canonical SMILES for butyl 2-(but-2-enoylamino)-2-hydroxyacetate is CC=CC(=O)NC(O)C(=O)OCCCC.
What is the InChIKey of butyl 2-(but-2-enoylamino)-2-hydroxyacetate?
The InChIKey is RRNAHZOCUSNJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-5-7-15-10(14)9(13)11-8(12)6-4-2/h4,6,9,13H,3,5,7H2,1-2H3,(H,11,12).
What are the key properties of butyl 2-(but-2-enoylamino)-2-hydroxyacetate?
butyl 2-(but-2-enoylamino)-2-hydroxyacetate has a molecular weight of 215.25 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(but-2-enoylamino)-2-hydroxyacetate is sourced from PubChem (CID 86742297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).