3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid

C19H29N3O4 — CID 72903791

About 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 72903791) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
• PubChem CID: 72903791
• Molecular Formula: C19H29N3O4
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.22
• IUPAC Name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
• SMILES: CC(C)c1ccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c(=O)[nH]1
• InChI: InChI=1S/C19H29N3O4/c1-12(2)15-7-6-14(18(25)20-15)19(26)22-10-9-16(21(3)4)13(11-22)5-8-17(23)24/h6-7,12-13,16H,5,8-11H2,1-4H3,(H,20,25)(H,23,24)/t13-,16+/m1/s1
• InChIKey: SOMALXBJCOCJAZ-CJNGLKHVSA-N
• XLogP: 1.76
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid (CID 72903791) is 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid is CC(C)c1ccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c(=O)[nH]1.

What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?

The InChIKey is SOMALXBJCOCJAZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)15-7-6-14(18(25)20-15)19(26)22-10-9-16(21(3)4)13(11-22)5-8-17(23)24/h6-7,12-13,16H,5,8-11H2,1-4H3,(H,20,25)(H,23,24)/t13-,16+/m1/s1.

What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?

3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72903791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).