N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide

C12H20F2N2O — CID 176757707

IUPACN-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H20F2N2O/c1-9(10(17)15-11(2,3)4)7-16-6-5-12(13,14)8-16/h1,5-8H2,2-4H3,(H,15,17)
InChIKeyBVQCZKCDIHBNGW-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.80
Rot. Bonds3

About N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide

N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide (PubChem CID 176757707) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide
PubChem CID176757707
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC NameN-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H20F2N2O/c1-9(10(17)15-11(2,3)4)7-16-6-5-12(13,14)8-16/h1,5-8H2,2-4H3,(H,15,17)
InChIKeyBVQCZKCDIHBNGW-UHFFFAOYSA-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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Related Compounds

(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
CID 134301290
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
CID 176757604
N-tert-butyl-2-[(3,3-difluoroazetidin-1-yl)methyl]prop-2-enamide
CID 176757664
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
CID 176758003
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide
CID 176758049
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177013167
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-methylprop-2-enamide;ethane
CID 177013655
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-methylprop-2-enamide
CID 177013656
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane
CID 177014372
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide
CID 177014715
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide
CID 177014373
N-tert-butyl-2-(pyrrolidin-1-ylmethyl)prop-2-enamide
CID 131991602

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide?
The IUPAC name of N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide (CID 176757707) is N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide is C=C(CN1CCC(F)(F)C1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide?
The InChIKey is BVQCZKCDIHBNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-9(10(17)15-11(2,3)4)7-16-6-5-12(13,14)8-16/h1,5-8H2,2-4H3,(H,15,17).
What are the key properties of N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide?
N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-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 N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 176757707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).