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

C21H29NO5 — CID 164698328

IUPAC(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(C(=O)C3(C)CCCC3)CC[C@@H]2O)c1
InChIInChI=1S/C21H29NO5/c1-20(9-3-4-10-20)18(24)22-11-8-17(23)21(14-22,19(25)26)13-15-6-5-7-16(12-15)27-2/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3,(H,25,26)/t17-,21+/m0/s1
InChIKeyFITDVCJJYXVSHY-LAUBAEHRSA-N
MW375.47 g/mol
LogP2.48
Rot. Bonds5

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

(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid (PubChem CID 164698328) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
PubChem CID164698328
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(C(=O)C3(C)CCCC3)CC[C@@H]2O)c1
InChIInChI=1S/C21H29NO5/c1-20(9-3-4-10-20)18(24)22-11-8-17(23)21(14-22,19(25)26)13-15-6-5-7-16(12-15)27-2/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3,(H,25,26)/t17-,21+/m0/s1
InChIKeyFITDVCJJYXVSHY-LAUBAEHRSA-N
XLogP2.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166614694
(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid
CID 166598864
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
(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-[6-(dimethylcarbamoyl)-2-pyridinyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 165426762
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 165419692
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164696807

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid (CID 164698328) is (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(C(=O)C3(C)CCCC3)CC[C@@H]2O)c1.
What is the InChIKey of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid?
The InChIKey is FITDVCJJYXVSHY-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H29NO5/c1-20(9-3-4-10-20)18(24)22-11-8-17(23)21(14-22,19(25)26)13-15-6-5-7-16(12-15)27-2/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3,(H,25,26)/t17-,21+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164698328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).