(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid

C21H26N4O4 — CID 165421655

About (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 165421655) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
• PubChem CID: 165421655
• Molecular Formula: C21H26N4O4
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
• SMILES: CNc1ncc(C(=O)N2CC[C@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)cn1
• InChI: InChI=1S/C21H26N4O4/c1-22-20-23-12-16(13-24-20)18(27)25-11-9-17(26)21(14-25,19(28)29)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,17,26H,5,8-11,14H2,1H3,(H,28,29)(H,22,23,24)/t17-,21+/m0/s1
• InChIKey: TYSFDBGIIPRDNU-LAUBAEHRSA-N
• XLogP: 1.82
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid (CID 165421655) is (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid is CNc1ncc(C(=O)N2CC[C@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)cn1.

What is the InChIKey of (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?

The InChIKey is TYSFDBGIIPRDNU-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-22-20-23-12-16(13-24-20)18(27)25-11-9-17(26)21(14-25,19(28)29)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,17,26H,5,8-11,14H2,1H3,(H,28,29)(H,22,23,24)/t17-,21+/m0/s1.

What are the key properties of (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?

(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 165421655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).