1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one

C12H20FNO — CID 130426865

IUPAC1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC[C@H](C(C)(C)C)C1
InChIInChI=1S/C12H20FNO/c1-9(13)11(15)14-7-5-6-10(8-14)12(2,3)4/h10H,1,5-8H2,2-4H3/t10-/m0/s1
InChIKeyKPTWKQGQZORWOX-JTQLQIEISA-N
MW213.30 g/mol
LogP2.75
Rot. Bonds1

About 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one

1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 130426865) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID130426865
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC[C@H](C(C)(C)C)C1
InChIInChI=1S/C12H20FNO/c1-9(13)11(15)14-7-5-6-10(8-14)12(2,3)4/h10H,1,5-8H2,2-4H3/t10-/m0/s1
InChIKeyKPTWKQGQZORWOX-JTQLQIEISA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,3-Dimethylbutan-2-yl)-4-fluoropiperidin-1-yl]propan-1-one
CID 71102055
1-[4-(3,3-Dimethylbutan-2-yl)-4-fluoropiperidin-1-yl]-2-methylpropan-1-one
CID 71102056
(E)-4,4,4-trifluoro-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 89968935
2-Fluoro-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 118426223
4,4,4-Trifluoro-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 123583396
(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 129174475
2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 138538939
2-Fluoro-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 138539043
2-fluoro-1-[(3R)-3-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
CID 141653272
2-fluoro-1-[(3S)-3-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
CID 141653274
1-(4-Tert-butyl-3-fluoropiperidin-1-yl)ethanone
CID 156352896
2-[(2S)-4-tert-butyl-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
CID 168189140

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one (CID 130426865) is 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCC[C@H](C(C)(C)C)C1.
What is the InChIKey of 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is KPTWKQGQZORWOX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20FNO/c1-9(13)11(15)14-7-5-6-10(8-14)12(2,3)4/h10H,1,5-8H2,2-4H3/t10-/m0/s1.
What are the key properties of 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 213.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 130426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).