(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H23N3O4 — CID 95658672

About (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658672) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95658672
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: O=C(O)[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccncc1
• InChI: InChI=1S/C21H23N3O4/c25-19(17-6-10-22-11-7-17)24-18(20(26)27)15-28-21(24)8-12-23(13-9-21)14-16-4-2-1-3-5-16/h1-7,10-11,18H,8-9,12-15H2,(H,26,27)/t18-/m1/s1
• InChIKey: YHABUHZFAGRKCB-GOSISDBHSA-N
• XLogP: 2.00
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658672) is (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccncc1.

What is the InChIKey of (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is YHABUHZFAGRKCB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19(17-6-10-22-11-7-17)24-18(20(26)27)15-28-21(24)8-12-23(13-9-21)14-16-4-2-1-3-5-16/h1-7,10-11,18H,8-9,12-15H2,(H,26,27)/t18-/m1/s1.

What are the key properties of (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).