(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide

C10H14FN3O — CID 145196960

IUPAC(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CN1CC(F)CC1C#N
InChIInChI=1S/C10H14FN3O/c1-13-10(15)3-2-4-14-7-8(11)5-9(14)6-12/h2-3,8-9H,4-5,7H2,1H3,(H,13,15)/b3-2+
InChIKeyGABVDGKITGHBKW-NSCUHMNNSA-N
MW211.24 g/mol
LogP0.22
Rot. Bonds3

About (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide

(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide (PubChem CID 145196960) has the molecular formula C10H14FN3O and a molecular weight of 211.24 g/mol. Its IUPAC name is (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide
PubChem CID145196960
Molecular FormulaC10H14FN3O
Molecular Weight211.24 g/mol
Exact Mass211.11
IUPAC Name(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CN1CC(F)CC1C#N
InChIInChI=1S/C10H14FN3O/c1-13-10(15)3-2-4-14-7-8(11)5-9(14)6-12/h2-3,8-9H,4-5,7H2,1H3,(H,13,15)/b3-2+
InChIKeyGABVDGKITGHBKW-NSCUHMNNSA-N
XLogP0.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.22
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide (CID 145196960) is (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide is CNC(=O)/C=C/CN1CC(F)CC1C#N.
What is the InChIKey of (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide?
The InChIKey is GABVDGKITGHBKW-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14FN3O/c1-13-10(15)3-2-4-14-7-8(11)5-9(14)6-12/h2-3,8-9H,4-5,7H2,1H3,(H,13,15)/b3-2+.
What are the key properties of (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide?
(E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide has a molecular weight of 211.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-cyano-4-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide is sourced from PubChem (CID 145196960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).