2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid

C23H26BrN3O8 — CID 110158325

About 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid

2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid (PubChem CID 110158325) has the molecular formula C23H26BrN3O8 and a molecular weight of 552.38 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid
• PubChem CID: 110158325
• Molecular Formula: C23H26BrN3O8
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid
• SMILES: C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H26BrN3O8/c1-22(33)13-23(35-11-17(22)27-10-16(24)19(30)25-21(27)32)6-8-26(9-7-23)20(31)14-2-4-15(5-3-14)34-12-18(28)29/h2-5,10,17,33H,6-9,11-13H2,1H3,(H,28,29)(H,25,30,32)/t17-,22-/m0/s1
• InChIKey: CNUOLZIVBSXOHS-JTSKRJEESA-N
• XLogP: 1.15
• TPSA: 151.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid (CID 110158325) is 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid is C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O.

What is the InChIKey of 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid?

The InChIKey is CNUOLZIVBSXOHS-JTSKRJEESA-N. The full InChI is InChI=1S/C23H26BrN3O8/c1-22(33)13-23(35-11-17(22)27-10-16(24)19(30)25-21(27)32)6-8-26(9-7-23)20(31)14-2-4-15(5-3-14)34-12-18(28)29/h2-5,10,17,33H,6-9,11-13H2,1H3,(H,28,29)(H,25,30,32)/t17-,22-/m0/s1.

What are the key properties of 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid?

2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid has a molecular weight of 552.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 110158325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).