(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide

C10H17FN2O — CID 162375651

IUPAC(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C10H17FN2O/c1-8(2)12-10(14)4-3-5-13-6-9(11)7-13/h3-4,8-9H,5-7H2,1-2H3,(H,12,14)/b4-3+
InChIKeyMJNDMIBFEROZBT-ONEGZZNKSA-N
MW200.26 g/mol
LogP0.72
Rot. Bonds4

About (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 162375651) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide
PubChem CID162375651
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C10H17FN2O/c1-8(2)12-10(14)4-3-5-13-6-9(11)7-13/h3-4,8-9H,5-7H2,1-2H3,(H,12,14)/b4-3+
InChIKeyMJNDMIBFEROZBT-ONEGZZNKSA-N
XLogP0.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide (CID 162375651) is (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is MJNDMIBFEROZBT-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-8(2)12-10(14)4-3-5-13-6-9(11)7-13/h3-4,8-9H,5-7H2,1-2H3,(H,12,14)/b4-3+.
What are the key properties of (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 200.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 162375651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).