(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid

C20H21FN2O5 — CID 164696381

IUPAC(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
SMILESCOc1ncccc1C(=O)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C20H21FN2O5/c1-28-17-15(3-2-9-22-17)18(25)23-10-8-16(24)20(12-23,19(26)27)11-13-4-6-14(21)7-5-13/h2-7,9,16,24H,8,10-12H2,1H3,(H,26,27)/t16-,20-/m1/s1
InChIKeyXMHXYXRZXRNJTP-OXQOHEQNSA-N
MW388.40 g/mol
LogP1.75
Rot. Bonds5

About (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 164696381) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID164696381
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
SMILESCOc1ncccc1C(=O)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C20H21FN2O5/c1-28-17-15(3-2-9-22-17)18(25)23-10-8-16(24)20(12-23,19(26)27)11-13-4-6-14(21)7-5-13/h2-7,9,16,24H,8,10-12H2,1H3,(H,26,27)/t16-,20-/m1/s1
InChIKeyXMHXYXRZXRNJTP-OXQOHEQNSA-N
XLogP1.75
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 42298650
(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,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
CID 164696101
(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-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
CID 164689267

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid (CID 164696381) is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid is COc1ncccc1C(=O)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is XMHXYXRZXRNJTP-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-28-17-15(3-2-9-22-17)18(25)23-10-8-16(24)20(12-23,19(26)27)11-13-4-6-14(21)7-5-13/h2-7,9,16,24H,8,10-12H2,1H3,(H,26,27)/t16-,20-/m1/s1.
What are the key properties of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid?
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164696381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).