(2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide

C13H17FN2O2 — CID 156899640

IUPAC(2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide
SMILESCO[C@@H](C(=O)NC/C=C/CN)c1ccccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-12(10-6-2-3-7-11(10)14)13(17)16-9-5-4-8-15/h2-7,12H,8-9,15H2,1H3,(H,16,17)/b5-4+/t12-/m1/s1
InChIKeyDDJXNLRFDISHBK-ZYOFXKKJSA-N
MW252.29 g/mol
LogP1.14
Rot. Bonds6

About (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide

(2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide (PubChem CID 156899640) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide.

Molecular Properties

Compound Name(2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide
PubChem CID156899640
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide
SMILESCO[C@@H](C(=O)NC/C=C/CN)c1ccccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-12(10-6-2-3-7-11(10)14)13(17)16-9-5-4-8-15/h2-7,12H,8-9,15H2,1H3,(H,16,17)/b5-4+/t12-/m1/s1
InChIKeyDDJXNLRFDISHBK-ZYOFXKKJSA-N
XLogP1.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
The IUPAC name of (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide (CID 156899640) is (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide.
What is the SMILES notation for (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
The canonical SMILES for (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide is CO[C@@H](C(=O)NC/C=C/CN)c1ccccc1F.
What is the InChIKey of (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
The InChIKey is DDJXNLRFDISHBK-ZYOFXKKJSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-12(10-6-2-3-7-11(10)14)13(17)16-9-5-4-8-15/h2-7,12H,8-9,15H2,1H3,(H,16,17)/b5-4+/t12-/m1/s1.
What are the key properties of (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
(2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide has a molecular weight of 252.29 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(E)-4-aminobut-2-enyl]-2-(2-fluorophenyl)-2-methoxyacetamide is sourced from PubChem (CID 156899640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).