(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid

C19H27N3O4 — CID 155919575

About (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid (PubChem CID 155919575) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
• PubChem CID: 155919575
• Molecular Formula: C19H27N3O4
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.20
• IUPAC Name: (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
• SMILES: CN(CC(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O4/c1-21(11-15-4-7-20-8-5-15)12-17(24)22-9-6-16(23)19(13-22,18(25)26)10-14-2-3-14/h4-5,7-8,14,16,23H,2-3,6,9-13H2,1H3,(H,25,26)/t16-,19+/m0/s1
• InChIKey: YZYUQBASIWNLJG-QFBILLFUSA-N
• XLogP: 0.98
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid (CID 155919575) is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid is CN(CC(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1)Cc1ccncc1.

What is the InChIKey of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?

The InChIKey is YZYUQBASIWNLJG-QFBILLFUSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-21(11-15-4-7-20-8-5-15)12-17(24)22-9-6-16(23)19(13-22,18(25)26)10-14-2-3-14/h4-5,7-8,14,16,23H,2-3,6,9-13H2,1H3,(H,25,26)/t16-,19+/m0/s1.

What are the key properties of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155919575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).