(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid

C18H27NO4 — CID 164690165

IUPAC(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C)c(CN2CC[C@@H](O)[C@H](C(=O)O)C2)cc1C(C)C
InChIInChI=1S/C18H27NO4/c1-11(2)14-8-13(12(3)7-17(14)23-4)9-19-6-5-16(20)15(10-19)18(21)22/h7-8,11,15-16,20H,5-6,9-10H2,1-4H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyYAZGENBTFNHUPW-HZPDHXFCSA-N
MW321.42 g/mol
LogP2.39
Rot. Bonds5

About (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 164690165) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID164690165
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C)c(CN2CC[C@@H](O)[C@H](C(=O)O)C2)cc1C(C)C
InChIInChI=1S/C18H27NO4/c1-11(2)14-8-13(12(3)7-17(14)23-4)9-19-6-5-16(20)15(10-19)18(21)22/h7-8,11,15-16,20H,5-6,9-10H2,1-4H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyYAZGENBTFNHUPW-HZPDHXFCSA-N
XLogP2.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 99930629
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134703698
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 115302519
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
(3R,4S)-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 165423805
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116926751

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (CID 164690165) is (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C)c(CN2CC[C@@H](O)[C@H](C(=O)O)C2)cc1C(C)C.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YAZGENBTFNHUPW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NO4/c1-11(2)14-8-13(12(3)7-17(14)23-4)9-19-6-5-16(20)15(10-19)18(21)22/h7-8,11,15-16,20H,5-6,9-10H2,1-4H3,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164690165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).