(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide

C14H22FN3O — CID 134583707

IUPAC(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CC(F)CC1CC#N
InChIInChI=1S/C14H22FN3O/c1-14(2,3)17-13(19)5-4-8-18-10-11(15)9-12(18)6-7-16/h4-5,11-12H,6,8-10H2,1-3H3,(H,17,19)/b5-4+
InChIKeyWBOFJFWMBJGTDX-SNAWJCMRSA-N
MW267.35 g/mol
LogP1.78
Rot. Bonds4

About (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide

(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide (PubChem CID 134583707) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide
PubChem CID134583707
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CC(F)CC1CC#N
InChIInChI=1S/C14H22FN3O/c1-14(2,3)17-13(19)5-4-8-18-10-11(15)9-12(18)6-7-16/h4-5,11-12H,6,8-10H2,1-3H3,(H,17,19)/b5-4+
InChIKeyWBOFJFWMBJGTDX-SNAWJCMRSA-N
XLogP1.78
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide
CID 134295927
(E)-N-tert-butyl-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 134301289
(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide
CID 134583675
(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide
CID 145196944
(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide
CID 145196960
(E)-4-(2-cyanopyrrolidin-1-yl)-N-methylbut-2-enamide
CID 124118359
(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide
CID 124118363
(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide
CID 134583667
(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide
CID 134583668
(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide
CID 134583673
(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane
CID 145196936
(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane
CID 145196938

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide (CID 134583707) is (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CC(F)CC1CC#N.
What is the InChIKey of (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide?
The InChIKey is WBOFJFWMBJGTDX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-14(2,3)17-13(19)5-4-8-18-10-11(15)9-12(18)6-7-16/h4-5,11-12H,6,8-10H2,1-3H3,(H,17,19)/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide?
(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 134583707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).