(2-benzylbut-3-enoylamino) acetate

C13H15NO3 — CID 134896221

IUPAC(2-benzylbut-3-enoylamino) acetate
SMILESC=CC(Cc1ccccc1)C(=O)NOC(C)=O
InChIInChI=1S/C13H15NO3/c1-3-12(13(16)14-17-10(2)15)9-11-7-5-4-6-8-11/h3-8,12H,1,9H2,2H3,(H,14,16)
InChIKeyRRXUDMZEHNGVKX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.63
Rot. Bonds4

About (2-benzylbut-3-enoylamino) acetate

(2-benzylbut-3-enoylamino) acetate (PubChem CID 134896221) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2-benzylbut-3-enoylamino) acetate.

Molecular Properties

Compound Name(2-benzylbut-3-enoylamino) acetate
PubChem CID134896221
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2-benzylbut-3-enoylamino) acetate
SMILESC=CC(Cc1ccccc1)C(=O)NOC(C)=O
InChIInChI=1S/C13H15NO3/c1-3-12(13(16)14-17-10(2)15)9-11-7-5-4-6-8-11/h3-8,12H,1,9H2,2H3,(H,14,16)
InChIKeyRRXUDMZEHNGVKX-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2-benzylbut-3-enoylamino) acetate?
The IUPAC name of (2-benzylbut-3-enoylamino) acetate (CID 134896221) is (2-benzylbut-3-enoylamino) acetate.
What is the SMILES notation for (2-benzylbut-3-enoylamino) acetate?
The canonical SMILES for (2-benzylbut-3-enoylamino) acetate is C=CC(Cc1ccccc1)C(=O)NOC(C)=O.
What is the InChIKey of (2-benzylbut-3-enoylamino) acetate?
The InChIKey is RRXUDMZEHNGVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-12(13(16)14-17-10(2)15)9-11-7-5-4-6-8-11/h3-8,12H,1,9H2,2H3,(H,14,16).
What are the key properties of (2-benzylbut-3-enoylamino) acetate?
(2-benzylbut-3-enoylamino) acetate has a molecular weight of 233.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylbut-3-enoylamino) acetate is sourced from PubChem (CID 134896221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).