1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid

C25H33N3O6P+ — CID 155422920

About 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid

1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 155422920) has the molecular formula C25H33N3O6P+ and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid
• PubChem CID: 155422920
• Molecular Formula: C25H33N3O6P+
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid
• SMILES: Cc1nc(-c2onc(C)c2COC(=O)N(C)C2CCCC2)ccc1OC[P+]12CCC(C(=O)O)(C1)C2
• InChI: InChI=1S/C25H32N3O6P/c1-16-19(12-32-24(31)28(3)18-6-4-5-7-18)22(34-27-16)20-8-9-21(17(2)26-20)33-15-35-11-10-25(13-35,14-35)23(29)30/h8-9,18H,4-7,10-15H2,1-3H3/p+1
• InChIKey: IINWOWXHMLKZTA-UHFFFAOYSA-O
• XLogP: 4.71
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid?

The IUPAC name of 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid (CID 155422920) is 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid.

What is the SMILES notation for 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid?

The canonical SMILES for 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid is Cc1nc(-c2onc(C)c2COC(=O)N(C)C2CCCC2)ccc1OC[P+]12CCC(C(=O)O)(C1)C2.

What is the InChIKey of 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid?

The InChIKey is IINWOWXHMLKZTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N3O6P/c1-16-19(12-32-24(31)28(3)18-6-4-5-7-18)22(34-27-16)20-8-9-21(17(2)26-20)33-15-35-11-10-25(13-35,14-35)23(29)30/h8-9,18H,4-7,10-15H2,1-3H3/p+1.

What are the key properties of 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid?

1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 502.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 155422920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).