[(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate

C18H33NO9P+ — CID 129218178

About [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate

[(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218178) has the molecular formula C18H33NO9P+ and a molecular weight of 438.43 g/mol. Its IUPAC name is [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 129218178
• Molecular Formula: C18H33NO9P+
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.19
• IUPAC Name: [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C
• InChI: InChI=1S/C18H32NO9P/c1-12(2)27-13(20)8-9-19-15(21)14-18(6,7)10-25-29(23,28-14)26-11-24-16(22)17(3,4)5/h12,14,23H,8-11H2,1-7H3/p+1/t14-,29?/m0/s1
• InChIKey: HADQLKQJLHHEGH-XKGYJNPMSA-O
• XLogP: 2.12
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218178) is [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C.

What is the InChIKey of [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is HADQLKQJLHHEGH-XKGYJNPMSA-O. The full InChI is InChI=1S/C18H32NO9P/c1-12(2)27-13(20)8-9-19-15(21)14-18(6,7)10-25-29(23,28-14)26-11-24-16(22)17(3,4)5/h12,14,23H,8-11H2,1-7H3/p+1/t14-,29?/m0/s1.

What are the key properties of [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?

[(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 438.43 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).