[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol

C14H18FNO4S — CID 169128286

IUPAC[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CC[C@H](CO)[C@@H](F)C1
InChIInChI=1S/C14H18FNO4S/c15-13-8-16(5-3-11(13)9-17)21(18,19)12-1-2-14-10(7-12)4-6-20-14/h1-2,7,11,13,17H,3-6,8-9H2/t11-,13+/m1/s1
InChIKeyKFPDKEOFBWAEDA-YPMHNXCESA-N
MW315.37 g/mol
LogP0.96
Rot. Bonds3

About [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol

[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol (PubChem CID 169128286) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol
PubChem CID169128286
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CC[C@H](CO)[C@@H](F)C1
InChIInChI=1S/C14H18FNO4S/c15-13-8-16(5-3-11(13)9-17)21(18,19)12-1-2-14-10(7-12)4-6-20-14/h1-2,7,11,13,17H,3-6,8-9H2/t11-,13+/m1/s1
InChIKeyKFPDKEOFBWAEDA-YPMHNXCESA-N
XLogP0.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol with MolForge

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Related Compounds

(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
CID 121146254
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 121175640
3-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]methoxy]-6-methylpyridazine
CID 163355188
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980558

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol?
The IUPAC name of [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol (CID 169128286) is [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol is O=S(=O)(c1ccc2c(c1)CCO2)N1CC[C@H](CO)[C@@H](F)C1.
What is the InChIKey of [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol?
The InChIKey is KFPDKEOFBWAEDA-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18FNO4S/c15-13-8-16(5-3-11(13)9-17)21(18,19)12-1-2-14-10(7-12)4-6-20-14/h1-2,7,11,13,17H,3-6,8-9H2/t11-,13+/m1/s1.
What are the key properties of [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol?
[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol has a molecular weight of 315.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 169128286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).