8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C27H32N2O4 — CID 77441310

About 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 77441310) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 77441310
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: O=C(c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1
• InChI: InChI=1S/C27H32N2O4/c30-24(20-4-2-1-3-5-20)23-11-10-22(28-23)18-19-6-8-21(9-7-19)25(31)29-15-12-27(13-16-29)14-17-33-26(27)32/h1-9,22-24,28,30H,10-18H2
• InChIKey: XLZXWDOHDWIAJA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 77441310) is 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1.

What is the InChIKey of 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is XLZXWDOHDWIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c30-24(20-4-2-1-3-5-20)23-11-10-22(28-23)18-19-6-8-21(9-7-19)25(31)29-15-12-27(13-16-29)14-17-33-26(27)32/h1-9,22-24,28,30H,10-18H2.

What are the key properties of 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 448.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 77441310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).