(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid

C19H28N2O4 — CID 135109583

IUPAC(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCC(C)(C)NC(=O)CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H28N2O4/c1-18(2,3)20-16(23)12-21-10-9-15(22)19(13-21,17(24)25)11-14-7-5-4-6-8-14/h4-8,15,22H,9-13H2,1-3H3,(H,20,23)(H,24,25)/t15-,19-/m0/s1
InChIKeySJZLCINXDZGKCM-KXBFYZLASA-N
MW348.44 g/mol
LogP1.28
Rot. Bonds5

About (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135109583) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135109583
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCC(C)(C)NC(=O)CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H28N2O4/c1-18(2,3)20-16(23)12-21-10-9-15(22)19(13-21,17(24)25)11-14-7-5-4-6-8-14/h4-8,15,22H,9-13H2,1-3H3,(H,20,23)(H,24,25)/t15-,19-/m0/s1
InChIKeySJZLCINXDZGKCM-KXBFYZLASA-N
XLogP1.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135087423
(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098436
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164697410
(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,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(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-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
CID 154916066

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid (CID 135109583) is (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid is CC(C)(C)NC(=O)CN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is SJZLCINXDZGKCM-KXBFYZLASA-N. The full InChI is InChI=1S/C19H28N2O4/c1-18(2,3)20-16(23)12-21-10-9-15(22)19(13-21,17(24)25)11-14-7-5-4-6-8-14/h4-8,15,22H,9-13H2,1-3H3,(H,20,23)(H,24,25)/t15-,19-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135109583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).