N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide

C13H21F2N3O2 — CID 167747277

IUPACN-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)NC1CCN(CC(F)F)C1
InChIInChI=1S/C13H21F2N3O2/c1-3-13(20)18(4-2)9-12(19)16-10-5-6-17(7-10)8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,16,19)
InChIKeySQOBRIIVBDLCPO-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.48
Rot. Bonds7

About N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide

N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 167747277) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID167747277
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC NameN-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)NC1CCN(CC(F)F)C1
InChIInChI=1S/C13H21F2N3O2/c1-3-13(20)18(4-2)9-12(19)16-10-5-6-17(7-10)8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,16,19)
InChIKeySQOBRIIVBDLCPO-UHFFFAOYSA-N
XLogP0.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.48
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

4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 123761251
N-(1-tert-butyl-4-fluoropyrrolidin-3-yl)prop-2-enamide
CID 146367147
1-(4-Amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 146504206
(4,4-Difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamic acid
CID 146504224
tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate
CID 146504244
N-(4-fluoro-1-methylpyrrolidin-3-yl)prop-2-enamide
CID 155030598
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162376097
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
CID 168909718
1-[2-(Fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 172577388
1-[3-Amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 176700944
2-[methyl-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-N-prop-2-enylacetamide
CID 60303442

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide (CID 167747277) is N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide is C=CC(=O)N(CC)CC(=O)NC1CCN(CC(F)F)C1.
What is the InChIKey of N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is SQOBRIIVBDLCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-3-13(20)18(4-2)9-12(19)16-10-5-6-17(7-10)8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,16,19).
What are the key properties of N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 289.33 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 167747277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).