(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid

C19H28N2O4 — CID 156584031

IUPAC(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCN(C)CC(=O)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H28N2O4/c1-20(2)13-17(23)21-12-10-16(22)19(14-21,18(24)25)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,22H,6,9-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyBXDKTOLQHZDFHW-QFBILLFUSA-N
MW348.44 g/mol
LogP1.24
Rot. Bonds7

About (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid

(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 156584031) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
PubChem CID156584031
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCN(C)CC(=O)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H28N2O4/c1-20(2)13-17(23)21-12-10-16(22)19(14-21,18(24)25)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,22H,6,9-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyBXDKTOLQHZDFHW-QFBILLFUSA-N
XLogP1.24
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165422182
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
CID 155915327

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid (CID 156584031) is (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid is CN(C)CC(=O)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The InChIKey is BXDKTOLQHZDFHW-QFBILLFUSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-20(2)13-17(23)21-12-10-16(22)19(14-21,18(24)25)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,22H,6,9-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 156584031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).