(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C20H19F2NO5 — CID 166622264

IUPAC(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(c1ccc(O)c(F)c1)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C20H19F2NO5/c21-14-4-1-12(2-5-14)10-20(19(27)28)11-23(8-7-17(20)25)18(26)13-3-6-16(24)15(22)9-13/h1-6,9,17,24-25H,7-8,10-11H2,(H,27,28)/t17-,20+/m0/s1
InChIKeyLUCMRNAYRGKIHM-FXAWDEMLSA-N
MW391.37 g/mol
LogP2.19
Rot. Bonds4

About (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 166622264) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID166622264
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Name(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(c1ccc(O)c(F)c1)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C20H19F2NO5/c21-14-4-1-12(2-5-14)10-20(19(27)28)11-23(8-7-17(20)25)18(26)13-3-6-16(24)15(22)9-13/h1-6,9,17,24-25H,7-8,10-11H2,(H,27,28)/t17-,20+/m0/s1
InChIKeyLUCMRNAYRGKIHM-FXAWDEMLSA-N
XLogP2.19
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
(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
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
CID 164699959
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 166622264) is (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(c1ccc(O)c(F)c1)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is LUCMRNAYRGKIHM-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H19F2NO5/c21-14-4-1-12(2-5-14)10-20(19(27)28)11-23(8-7-17(20)25)18(26)13-3-6-16(24)15(22)9-13/h1-6,9,17,24-25H,7-8,10-11H2,(H,27,28)/t17-,20+/m0/s1.
What are the key properties of (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 391.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 166622264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).