[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone

C13H15F2NO3 — CID 162565865

IUPAC[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC(O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C13H15F2NO3/c14-12(15)9-6-16(7-10(17)11(9)18)13(19)8-4-2-1-3-5-8/h1-5,9-12,17-18H,6-7H2/t9-,10?,11+/m0/s1
InChIKeyGTUZMJYMEPQEBX-KHUXNXPUSA-N
MW271.26 g/mol
LogP0.75
Rot. Bonds2

About [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone

[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone (PubChem CID 162565865) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone
PubChem CID162565865
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC(O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C13H15F2NO3/c14-12(15)9-6-16(7-10(17)11(9)18)13(19)8-4-2-1-3-5-8/h1-5,9-12,17-18H,6-7H2/t9-,10?,11+/m0/s1
InChIKeyGTUZMJYMEPQEBX-KHUXNXPUSA-N
XLogP0.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
(1-benzoylazetidin-3-yl)methanesulfonic acid
CID 150251295
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
CID 176721201
[3-hydroxy-4-[[1-(4-phenylbenzoyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67287964
phenyl-[3-(2-propan-2-ylphenoxy)azetidin-1-yl]methanone
CID 59577311
3-azabicyclo[3.1.0]hexan-3-yl-[3-(difluoromethyl)phenyl]methanone
CID 168961119
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone (CID 162565865) is [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC(O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone?
The InChIKey is GTUZMJYMEPQEBX-KHUXNXPUSA-N. The full InChI is InChI=1S/C13H15F2NO3/c14-12(15)9-6-16(7-10(17)11(9)18)13(19)8-4-2-1-3-5-8/h1-5,9-12,17-18H,6-7H2/t9-,10?,11+/m0/s1.
What are the key properties of [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone?
[(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone has a molecular weight of 271.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 162565865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).