(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one

C10H16FNO — CID 171749489

IUPAC(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one
SMILESC[C@H]1CCCN(C(=O)/C=C/CF)C1
InChIInChI=1S/C10H16FNO/c1-9-4-3-7-12(8-9)10(13)5-2-6-11/h2,5,9H,3-4,6-8H2,1H3/b5-2+/t9-/m0/s1
InChIKeyGTCJZBXVYUBHPR-MAHOQKISSA-N
MW185.24 g/mol
LogP1.77
Rot. Bonds2

About (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one

(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one (PubChem CID 171749489) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one
PubChem CID171749489
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one
SMILESC[C@H]1CCCN(C(=O)/C=C/CF)C1
InChIInChI=1S/C10H16FNO/c1-9-4-3-7-12(8-9)10(13)5-2-6-11/h2,5,9H,3-4,6-8H2,1H3/b5-2+/t9-/m0/s1
InChIKeyGTCJZBXVYUBHPR-MAHOQKISSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one (CID 171749489) is (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one is C[C@H]1CCCN(C(=O)/C=C/CF)C1.
What is the InChIKey of (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one?
The InChIKey is GTCJZBXVYUBHPR-MAHOQKISSA-N. The full InChI is InChI=1S/C10H16FNO/c1-9-4-3-7-12(8-9)10(13)5-2-6-11/h2,5,9H,3-4,6-8H2,1H3/b5-2+/t9-/m0/s1.
What are the key properties of (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one?
(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one has a molecular weight of 185.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 171749489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).