(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid

C18H22N2O3S — CID 164694563

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ncsc1CN1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C18H22N2O3S/c1-13-15(24-12-19-13)10-20-8-7-16(21)18(11-20,17(22)23)9-14-5-3-2-4-6-14/h2-6,12,16,21H,7-11H2,1H3,(H,22,23)/t16-,18+/m0/s1
InChIKeyLRBYNAQZIGNYNP-FUHWJXTLSA-N
MW346.45 g/mol
LogP2.33
Rot. Bonds5

About (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid

(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 164694563) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
PubChem CID164694563
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ncsc1CN1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C18H22N2O3S/c1-13-15(24-12-19-13)10-20-8-7-16(21)18(11-20,17(22)23)9-14-5-3-2-4-6-14/h2-6,12,16,21H,7-11H2,1H3,(H,22,23)/t16-,18+/m0/s1
InChIKeyLRBYNAQZIGNYNP-FUHWJXTLSA-N
XLogP2.33
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 163315573
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689840
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885
(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098436

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid (CID 164694563) is (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid is Cc1ncsc1CN1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is LRBYNAQZIGNYNP-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-15(24-12-19-13)10-20-8-7-16(21)18(11-20,17(22)23)9-14-5-3-2-4-6-14/h2-6,12,16,21H,7-11H2,1H3,(H,22,23)/t16-,18+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164694563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).