(but-2-enylamino) acetate

C6H11NO2 — CID 71411992

IUPAC(but-2-enylamino) acetate
SMILESCC=CCNOC(C)=O
InChIInChI=1S/C6H11NO2/c1-3-4-5-7-9-6(2)8/h3-4,7H,5H2,1-2H3
InChIKeyPUJFSUOZPAKWME-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.63
Rot. Bonds3

About (but-2-enylamino) acetate

(but-2-enylamino) acetate (PubChem CID 71411992) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (but-2-enylamino) acetate.

Molecular Properties

Compound Name(but-2-enylamino) acetate
PubChem CID71411992
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(but-2-enylamino) acetate
SMILESCC=CCNOC(C)=O
InChIInChI=1S/C6H11NO2/c1-3-4-5-7-9-6(2)8/h3-4,7H,5H2,1-2H3
InChIKeyPUJFSUOZPAKWME-UHFFFAOYSA-N
XLogP0.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (but-2-enylamino) acetate?
The IUPAC name of (but-2-enylamino) acetate (CID 71411992) is (but-2-enylamino) acetate.
What is the SMILES notation for (but-2-enylamino) acetate?
The canonical SMILES for (but-2-enylamino) acetate is CC=CCNOC(C)=O.
What is the InChIKey of (but-2-enylamino) acetate?
The InChIKey is PUJFSUOZPAKWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-4-5-7-9-6(2)8/h3-4,7H,5H2,1-2H3.
What are the key properties of (but-2-enylamino) acetate?
(but-2-enylamino) acetate has a molecular weight of 129.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (but-2-enylamino) acetate is sourced from PubChem (CID 71411992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).