(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H27NO6 — CID 163305145

IUPAC(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(Cc3ccc(OC)c(O)c3)CC[C@H]2O)c1
InChIInChI=1S/C22H27NO6/c1-28-17-5-3-4-15(10-17)12-22(21(26)27)14-23(9-8-20(22)25)13-16-6-7-19(29-2)18(24)11-16/h3-7,10-11,20,24-25H,8-9,12-14H2,1-2H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyVNODGNGHXODCTA-IFMALSPDSA-N
MW401.46 g/mol
LogP2.29
Rot. Bonds7

About (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 163305145) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID163305145
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(Cc3ccc(OC)c(O)c3)CC[C@H]2O)c1
InChIInChI=1S/C22H27NO6/c1-28-17-5-3-4-15(10-17)12-22(21(26)27)14-23(9-8-20(22)25)13-16-6-7-19(29-2)18(24)11-16/h3-7,10-11,20,24-25H,8-9,12-14H2,1-2H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyVNODGNGHXODCTA-IFMALSPDSA-N
XLogP2.29
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164695836
(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164689789
(3R,4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164690546
(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164696807
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322398
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 164698328
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098096
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 163305145) is (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(Cc3ccc(OC)c(O)c3)CC[C@H]2O)c1.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VNODGNGHXODCTA-IFMALSPDSA-N. The full InChI is InChI=1S/C22H27NO6/c1-28-17-5-3-4-15(10-17)12-22(21(26)27)14-23(9-8-20(22)25)13-16-6-7-19(29-2)18(24)11-16/h3-7,10-11,20,24-25H,8-9,12-14H2,1-2H3,(H,26,27)/t20-,22-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163305145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).