2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one

C9H14FNO — CID 138538939

IUPAC2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C9H14FNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyWOZMIYMCCAGPGP-ZETCQYMHSA-N
MW171.22 g/mol
LogP1.73
Rot. Bonds1

About 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one

2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 138538939) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID138538939
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C9H14FNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyWOZMIYMCCAGPGP-ZETCQYMHSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.73
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-(Trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 65534642
1-(3-Fluoro-3-methylpiperidin-1-yl)ethanone
CID 89703848
2-Fluoro-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 118426223
1-[(3R)-3-fluoropiperidin-1-yl]prop-2-en-1-one
CID 118449997
1-[(3S)-3-fluoropiperidin-1-yl]prop-2-en-1-one
CID 118450000
4,4-Difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
CID 123149243
(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one
CID 129178331
1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one
CID 130426865
2-Fluoro-1-piperidin-1-ylprop-2-en-1-one
CID 130426888
1-(4-Fluoropiperidin-1-yl)prop-2-en-1-one
CID 136572490
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one (CID 138538939) is 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is WOZMIYMCCAGPGP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14FNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 171.22 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).