(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C22H26FNO5 — CID 135092771

IUPAC(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1cc(F)c(CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1OC
InChIInChI=1S/C22H26FNO5/c1-28-18-10-16(17(23)11-19(18)29-2)13-24-9-8-20(25)22(14-24,21(26)27)12-15-6-4-3-5-7-15/h3-7,10-11,20,25H,8-9,12-14H2,1-2H3,(H,26,27)/t20-,22-/m0/s1
InChIKeyMIGBLSZXJGLEFJ-UNMCSNQZSA-N
MW403.45 g/mol
LogP2.72
Rot. Bonds7

About (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135092771) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135092771
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1cc(F)c(CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1OC
InChIInChI=1S/C22H26FNO5/c1-28-18-10-16(17(23)11-19(18)29-2)13-24-9-8-20(25)22(14-24,21(26)27)12-15-6-4-3-5-7-15/h3-7,10-11,20,25H,8-9,12-14H2,1-2H3,(H,26,27)/t20-,22-/m0/s1
InChIKeyMIGBLSZXJGLEFJ-UNMCSNQZSA-N
XLogP2.72
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164689789
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3R,4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164690546
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164688392
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
CID 131915575

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 135092771) is (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is COc1cc(F)c(CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1OC.
What is the InChIKey of (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is MIGBLSZXJGLEFJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-28-18-10-16(17(23)11-19(18)29-2)13-24-9-8-20(25)22(14-24,21(26)27)12-15-6-4-3-5-7-15/h3-7,10-11,20,25H,8-9,12-14H2,1-2H3,(H,26,27)/t20-,22-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 403.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135092771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).