(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide

C12H20F2N2O — CID 134301290

IUPAC(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C12H20F2N2O/c1-11(2,3)15-10(17)5-4-7-16-8-6-12(13,14)9-16/h4-5H,6-9H2,1-3H3,(H,15,17)/b5-4+
InChIKeyDCMYGEGUAMTIIV-SNAWJCMRSA-N
MW246.30 g/mol
LogP1.80
Rot. Bonds3

About (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide

(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide (PubChem CID 134301290) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
PubChem CID134301290
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C12H20F2N2O/c1-11(2,3)15-10(17)5-4-7-16-8-6-12(13,14)9-16/h4-5H,6-9H2,1-3H3,(H,15,17)/b5-4+
InChIKeyDCMYGEGUAMTIIV-SNAWJCMRSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.80
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-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide (CID 134301290) is (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
The InChIKey is DCMYGEGUAMTIIV-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-11(2,3)15-10(17)5-4-7-16-8-6-12(13,14)9-16/h4-5H,6-9H2,1-3H3,(H,15,17)/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide has a molecular weight of 246.30 g/mol, XLogP of 1.80, 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-(3,3-difluoropyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 134301290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).