1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one

C9H15FN2O — CID 170117100

IUPAC1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](N)[C@@H](F)C[C@@H]1C
InChIInChI=1S/C9H15FN2O/c1-3-9(13)12-5-8(11)7(10)4-6(12)2/h3,6-8H,1,4-5,11H2,2H3/t6-,7-,8-/m0/s1
InChIKeyLRBSJRMCLWCTIS-FXQIFTODSA-N
MW186.23 g/mol
LogP0.46
Rot. Bonds1

About 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 170117100) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID170117100
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](N)[C@@H](F)C[C@@H]1C
InChIInChI=1S/C9H15FN2O/c1-3-9(13)12-5-8(11)7(10)4-6(12)2/h3,6-8H,1,4-5,11H2,2H3/t6-,7-,8-/m0/s1
InChIKeyLRBSJRMCLWCTIS-FXQIFTODSA-N
XLogP0.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 170117100) is 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](N)[C@@H](F)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is LRBSJRMCLWCTIS-FXQIFTODSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-3-9(13)12-5-8(11)7(10)4-6(12)2/h3,6-8H,1,4-5,11H2,2H3/t6-,7-,8-/m0/s1.
What are the key properties of 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170117100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).