1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone

C14H18FNO4 — CID 133121724

IUPAC1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
SMILESC[C@@]1(O)CCN(C(=O)Cc2ccc(O)c(F)c2)C[C@H]1O
InChIInChI=1S/C14H18FNO4/c1-14(20)4-5-16(8-12(14)18)13(19)7-9-2-3-11(17)10(15)6-9/h2-3,6,12,17-18,20H,4-5,7-8H2,1H3/t12-,14-/m1/s1
InChIKeyRCSLQDJZCRKNQX-TZMCWYRMSA-N
MW283.30 g/mol
LogP0.42
Rot. Bonds2

About 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone

1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone (PubChem CID 133121724) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
PubChem CID133121724
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
SMILESC[C@@]1(O)CCN(C(=O)Cc2ccc(O)c(F)c2)C[C@H]1O
InChIInChI=1S/C14H18FNO4/c1-14(20)4-5-16(8-12(14)18)13(19)7-9-2-3-11(17)10(15)6-9/h2-3,6,12,17-18,20H,4-5,7-8H2,1H3/t12-,14-/m1/s1
InChIKeyRCSLQDJZCRKNQX-TZMCWYRMSA-N
XLogP0.42
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
CID 133128631
8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 70761976
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 163306066
(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72912955
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528184
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 70719686
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
CID 156605299
2-(3-fluoro-4-hydroxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
CID 56902186

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone (CID 133121724) is 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone is C[C@@]1(O)CCN(C(=O)Cc2ccc(O)c(F)c2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone?
The InChIKey is RCSLQDJZCRKNQX-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-14(20)4-5-16(8-12(14)18)13(19)7-9-2-3-11(17)10(15)6-9/h2-3,6,12,17-18,20H,4-5,7-8H2,1H3/t12-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone?
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone has a molecular weight of 283.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 133121724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).