(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid

C22H27NO5 — CID 134702196

IUPAC(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC[C@H](O)[C@@H](C(=O)O)C2)cc1OCc1cccc(C)c1
InChIInChI=1S/C22H27NO5/c1-15-4-3-5-17(10-15)14-28-21-11-16(6-7-20(21)27-2)12-23-9-8-19(24)18(13-23)22(25)26/h3-7,10-11,18-19,24H,8-9,12-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyBIWKWFQBQORTTN-OALUTQOASA-N
MW385.46 g/mol
LogP2.85
Rot. Bonds7

About (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid

(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 134702196) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID134702196
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC[C@H](O)[C@@H](C(=O)O)C2)cc1OCc1cccc(C)c1
InChIInChI=1S/C22H27NO5/c1-15-4-3-5-17(10-15)14-28-21-11-16(6-7-20(21)27-2)12-23-9-8-19(24)18(13-23)22(25)26/h3-7,10-11,18-19,24H,8-9,12-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyBIWKWFQBQORTTN-OALUTQOASA-N
XLogP2.85
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036191
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
(2S,6S)-4-[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 7121801

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid (CID 134702196) is (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid is COc1ccc(CN2CC[C@H](O)[C@@H](C(=O)O)C2)cc1OCc1cccc(C)c1.
What is the InChIKey of (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BIWKWFQBQORTTN-OALUTQOASA-N. The full InChI is InChI=1S/C22H27NO5/c1-15-4-3-5-17(10-15)14-28-21-11-16(6-7-20(21)27-2)12-23-9-8-19(24)18(13-23)22(25)26/h3-7,10-11,18-19,24H,8-9,12-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134702196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).