1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one

C11H21FN2O — CID 163948422

IUPAC1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one
SMILESCC(=O)CN[C@@H]1C[C@H](C)CN(C(C)F)C1
InChIInChI=1S/C11H21FN2O/c1-8-4-11(13-5-9(2)15)7-14(6-8)10(3)12/h8,10-11,13H,4-7H2,1-3H3/t8-,10?,11+/m0/s1
InChIKeyRXEMNFLVDAZWAO-UMYMBVSISA-N
MW216.30 g/mol
LogP1.19
Rot. Bonds4

About 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one

1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one (PubChem CID 163948422) has the molecular formula C11H21FN2O and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one
PubChem CID163948422
Molecular FormulaC11H21FN2O
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one
SMILESCC(=O)CN[C@@H]1C[C@H](C)CN(C(C)F)C1
InChIInChI=1S/C11H21FN2O/c1-8-4-11(13-5-9(2)15)7-14(6-8)10(3)12/h8,10-11,13H,4-7H2,1-3H3/t8-,10?,11+/m0/s1
InChIKeyRXEMNFLVDAZWAO-UMYMBVSISA-N
XLogP1.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one?
The IUPAC name of 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one (CID 163948422) is 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one?
The canonical SMILES for 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one is CC(=O)CN[C@@H]1C[C@H](C)CN(C(C)F)C1.
What is the InChIKey of 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one?
The InChIKey is RXEMNFLVDAZWAO-UMYMBVSISA-N. The full InChI is InChI=1S/C11H21FN2O/c1-8-4-11(13-5-9(2)15)7-14(6-8)10(3)12/h8,10-11,13H,4-7H2,1-3H3/t8-,10?,11+/m0/s1.
What are the key properties of 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one?
1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one has a molecular weight of 216.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]amino]propan-2-one is sourced from PubChem (CID 163948422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).