1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one

C11H18FN3O — CID 145095633

IUPAC1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(N/C(N)=C(/C)F)C1
InChIInChI=1S/C11H18FN3O/c1-3-10(16)15-6-4-5-9(7-15)14-11(13)8(2)12/h3,9,14H,1,4-7,13H2,2H3/b11-8-
InChIKeyZLHSMOSSRZBGBL-FLIBITNWSA-N
MW227.28 g/mol
LogP0.87
Rot. Bonds3

About 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 145095633) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID145095633
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(N/C(N)=C(/C)F)C1
InChIInChI=1S/C11H18FN3O/c1-3-10(16)15-6-4-5-9(7-15)14-11(13)8(2)12/h3,9,14H,1,4-7,13H2,2H3/b11-8-
InChIKeyZLHSMOSSRZBGBL-FLIBITNWSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
1-(3-Aminopiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 118426230
1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121388561
1-[(3R)-3-[[(E)-2-fluoro-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121388610
1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121388622
2-Fluoro-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 123204702
1-[(3S)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 137531590
1-[4-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]ethanone
CID 156518072
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
(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 170331899
1-(4-Cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 102365386

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 145095633) is 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(N/C(N)=C(/C)F)C1.
What is the InChIKey of 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZLHSMOSSRZBGBL-FLIBITNWSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-3-10(16)15-6-4-5-9(7-15)14-11(13)8(2)12/h3,9,14H,1,4-7,13H2,2H3/b11-8-.
What are the key properties of 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 227.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145095633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).