(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid

C21H32N2O4 — CID 135096885

IUPAC(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
SMILESCC(C)(CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1)N1CCOCC1
InChIInChI=1S/C21H32N2O4/c1-20(2,23-10-12-27-13-11-23)15-22-9-8-18(24)21(16-22,19(25)26)14-17-6-4-3-5-7-17/h3-7,18,24H,8-16H2,1-2H3,(H,25,26)/t18-,21-/m0/s1
InChIKeyWVNVRXJETDZUEK-RXVVDRJESA-N
MW376.50 g/mol
LogP1.48
Rot. Bonds6

About (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid

(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid (PubChem CID 135096885) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
PubChem CID135096885
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
SMILESCC(C)(CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1)N1CCOCC1
InChIInChI=1S/C21H32N2O4/c1-20(2,23-10-12-27-13-11-23)15-22-9-8-18(24)21(16-22,19(25)26)14-17-6-4-3-5-7-17/h3-7,18,24H,8-16H2,1-2H3,(H,25,26)/t18-,21-/m0/s1
InChIKeyWVNVRXJETDZUEK-RXVVDRJESA-N
XLogP1.48
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid
CID 171321505
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
CID 164694461
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
CID 154916066
(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164697410
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164694563
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 163315573
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid (CID 135096885) is (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid is CC(C)(CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1)N1CCOCC1.
What is the InChIKey of (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid?
The InChIKey is WVNVRXJETDZUEK-RXVVDRJESA-N. The full InChI is InChI=1S/C21H32N2O4/c1-20(2,23-10-12-27-13-11-23)15-22-9-8-18(24)21(16-22,19(25)26)14-17-6-4-3-5-7-17/h3-7,18,24H,8-16H2,1-2H3,(H,25,26)/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 135096885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).