(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C21H27N5O4 — CID 155881066

About (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 155881066) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 155881066
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)on1
• InChI: InChI=1S/C21H27N5O4/c1-14-9-19(30-24-14)21(29)25-7-4-16(5-8-25)26-13-17(27)10-18(26)20(28)23-12-15-3-2-6-22-11-15/h2-3,6,9,11,16-18,27H,4-5,7-8,10,12-13H2,1H3,(H,23,28)/t17-,18+/m1/s1
• InChIKey: XWHJAUXBLRFJST-MSOLQXFVSA-N
• XLogP: 0.73
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 155881066) is (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is XWHJAUXBLRFJST-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-14-9-19(30-24-14)21(29)25-7-4-16(5-8-25)26-13-17(27)10-18(26)20(28)23-12-15-3-2-6-22-11-15/h2-3,6,9,11,16-18,27H,4-5,7-8,10,12-13H2,1H3,(H,23,28)/t17-,18+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155881066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).