(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide

C13H23FN2O — CID 134583708

IUPAC(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(F)CC1
InChIInChI=1S/C13H23FN2O/c1-13(2,3)15-12(17)5-4-8-16-9-6-11(14)7-10-16/h4-5,11H,6-10H2,1-3H3,(H,15,17)/b5-4+
InChIKeyHKZGFKLWOMRBRJ-SNAWJCMRSA-N
MW242.34 g/mol
LogP1.89
Rot. Bonds3

About (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide

(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide (PubChem CID 134583708) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide
PubChem CID134583708
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(F)CC1
InChIInChI=1S/C13H23FN2O/c1-13(2,3)15-12(17)5-4-8-16-9-6-11(14)7-10-16/h4-5,11H,6-10H2,1-3H3,(H,15,17)/b5-4+
InChIKeyHKZGFKLWOMRBRJ-SNAWJCMRSA-N
XLogP1.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.89
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)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide (CID 134583708) is (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CCC(F)CC1.
What is the InChIKey of (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide?
The InChIKey is HKZGFKLWOMRBRJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-13(2,3)15-12(17)5-4-8-16-9-6-11(14)7-10-16/h4-5,11H,6-10H2,1-3H3,(H,15,17)/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide has a molecular weight of 242.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide is sourced from PubChem (CID 134583708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).