(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

C21H26N2O4 — CID 156583745

IUPAC(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCn1cccc1C(=O)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H26N2O4/c1-22-13-6-10-17(22)19(25)23-14-11-18(24)21(15-23,20(26)27)12-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,13,18,24H,5,9,11-12,14-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
InChIKeyCNNRQVMSPAZAME-GHTZIAJQSA-N
MW370.45 g/mol
LogP2.33
Rot. Bonds6

About (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 156583745) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
PubChem CID156583745
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCn1cccc1C(=O)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H26N2O4/c1-22-13-6-10-17(22)19(25)23-14-11-18(24)21(15-23,20(26)27)12-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,13,18,24H,5,9,11-12,14-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
InChIKeyCNNRQVMSPAZAME-GHTZIAJQSA-N
XLogP2.33
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(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,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
CID 171322557
(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,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)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(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)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid (CID 156583745) is (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid is Cn1cccc1C(=O)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The InChIKey is CNNRQVMSPAZAME-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-22-13-6-10-17(22)19(25)23-14-11-18(24)21(15-23,20(26)27)12-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,13,18,24H,5,9,11-12,14-15H2,1H3,(H,26,27)/t18-,21+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 156583745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).