1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one

C11H20FNO3 — CID 160503860

IUPAC1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1CN(C)[C@H](C(C)F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20FNO3/c1-6(14)4-8-5-13(3)9(7(2)12)11(16)10(8)15/h7-11,15-16H,4-5H2,1-3H3/t7?,8-,9+,10+,11+/m0/s1
InChIKeyUWPWBMZGJUBOST-DSNCZLQVSA-N
MW233.28 g/mol
LogP-0.02
Rot. Bonds3

About 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one

1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one (PubChem CID 160503860) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one
PubChem CID160503860
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1CN(C)[C@H](C(C)F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20FNO3/c1-6(14)4-8-5-13(3)9(7(2)12)11(16)10(8)15/h7-11,15-16H,4-5H2,1-3H3/t7?,8-,9+,10+,11+/m0/s1
InChIKeyUWPWBMZGJUBOST-DSNCZLQVSA-N
XLogP-0.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one with MolForge

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Related Compounds

1-(1-methylazetidin-3-yl)propan-2-one
CID 83904810
1-(4-hydroxythiolan-3-yl)propan-2-one
CID 115012609
4-(3,4-dihydroxypyrrolidin-1-yl)pentan-2-one
CID 106670355
1-(2-ethyl-3-hydroxycyclopentyl)propan-2-one
CID 123791585
1-[(1S,2S,4S,5R,6R)-6-chloro-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propan-2-one
CID 130865140
1-(4-hydroxypyrrolidin-3-yl)propan-2-one
CID 115011520
3-(1-fluoroethyl)-1-methylazetidine
CID 158009968
4-(1-methylaziridin-2-yl)butan-2-one
CID 167665229
1-[5-(2-oxopropyl)-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
CID 140750264
1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one;hydrochloride
CID 46242410
ethane;1-(1-methylpyrrolidin-2-yl)propan-2-one
CID 91473977
1-(3-propan-2-ylcyclopentyl)propan-2-one
CID 89323267

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one?
The IUPAC name of 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one (CID 160503860) is 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one is CC(=O)C[C@H]1CN(C)[C@H](C(C)F)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one?
The InChIKey is UWPWBMZGJUBOST-DSNCZLQVSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-6(14)4-8-5-13(3)9(7(2)12)11(16)10(8)15/h7-11,15-16H,4-5H2,1-3H3/t7?,8-,9+,10+,11+/m0/s1.
What are the key properties of 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one?
1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one has a molecular weight of 233.28 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5R,6S)-6-(1-fluoroethyl)-4,5-dihydroxy-1-methylpiperidin-3-yl]propan-2-one is sourced from PubChem (CID 160503860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).