1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one

C9H15FN2O — CID 172577388

IUPAC1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(NC)C1CF
InChIInChI=1S/C9H15FN2O/c1-3-9(13)12-5-4-7(11-2)8(12)6-10/h3,7-8,11H,1,4-6H2,2H3
InChIKeyAGGIPSPSSOEPNN-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.33
Rot. Bonds3

About 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577388) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172577388
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(NC)C1CF
InChIInChI=1S/C9H15FN2O/c1-3-9(13)12-5-4-7(11-2)8(12)6-10/h3,7-8,11H,1,4-6H2,2H3
InChIKeyAGGIPSPSSOEPNN-UHFFFAOYSA-N
XLogP0.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.33
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

(R)-1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one
CID 94339940
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
N-(4-fluoro-1-methylpyrrolidin-3-yl)prop-2-enamide
CID 155030598
(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375531
2-fluoro-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 163479653
2-fluoro-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 163479654
2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enamide
CID 163479655
2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 163956165
1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 166150514
1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117100
1-[(2R,4R,5R)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one (CID 172577388) is 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC)C1CF.
What is the InChIKey of 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AGGIPSPSSOEPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-3-9(13)12-5-4-7(11-2)8(12)6-10/h3,7-8,11H,1,4-6H2,2H3.
What are the key properties of 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).