(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid

C22H24FNO5 — CID 164690836

IUPAC(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc(C)ccc1C(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C22H24FNO5/c1-14-3-8-17(18(11-14)29-2)20(26)24-10-9-19(25)22(13-24,21(27)28)12-15-4-6-16(23)7-5-15/h3-8,11,19,25H,9-10,12-13H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
InChIKeyZBAJVAXGPLBENK-SIKLNZKXSA-N
MW401.43 g/mol
LogP2.66
Rot. Bonds5

About (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 164690836) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID164690836
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc(C)ccc1C(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C22H24FNO5/c1-14-3-8-17(18(11-14)29-2)20(26)24-10-9-19(25)22(13-24,21(27)28)12-15-4-6-16(23)7-5-15/h3-8,11,19,25H,9-10,12-13H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
InChIKeyZBAJVAXGPLBENK-SIKLNZKXSA-N
XLogP2.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155913557
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid (CID 164690836) is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid is COc1cc(C)ccc1C(=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-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is ZBAJVAXGPLBENK-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-14-3-8-17(18(11-14)29-2)20(26)24-10-9-19(25)22(13-24,21(27)28)12-15-4-6-16(23)7-5-15/h3-8,11,19,25H,9-10,12-13H2,1-2H3,(H,27,28)/t19-,22+/m0/s1.
What are the key properties of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 2.66, 5 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-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164690836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).