(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid

C14H18FNO5S — CID 169412730

IUPAC(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18FNO5S/c1-22(20,21)16-7-6-12(17)14(9-16,13(18)19)8-10-2-4-11(15)5-3-10/h2-5,12,17H,6-9H2,1H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyBMPPHUUWOQVOLV-GXTWGEPZSA-N
MW331.36 g/mol
LogP0.47
Rot. Bonds4

About (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid (PubChem CID 169412730) has the molecular formula C14H18FNO5S and a molecular weight of 331.36 g/mol. Its IUPAC name is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
PubChem CID169412730
Molecular FormulaC14H18FNO5S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18FNO5S/c1-22(20,21)16-7-6-12(17)14(9-16,13(18)19)8-10-2-4-11(15)5-3-10/h2-5,12,17H,6-9H2,1H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyBMPPHUUWOQVOLV-GXTWGEPZSA-N
XLogP0.47
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164697410
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166614630
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689840
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 166599395
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
CID 166599176

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid (CID 169412730) is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid is CS(=O)(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is BMPPHUUWOQVOLV-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-22(20,21)16-7-6-12(17)14(9-16,13(18)19)8-10-2-4-11(15)5-3-10/h2-5,12,17H,6-9H2,1H3,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid?
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 169412730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).