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

C16H29NO9P+ — CID 129218170

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

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218170) has the molecular formula C16H29NO9P+ and a molecular weight of 410.38 g/mol. Its IUPAC name is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 129218170
• Molecular Formula: C16H29NO9P+
• Molecular Weight: 410.38 g/mol
• Exact Mass: 410.16
• IUPAC Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C
• InChI: InChI=1S/C16H28NO9P/c1-15(2,3)14(20)23-10-25-27(21)24-9-16(4,5)12(26-27)13(19)17-8-7-11(18)22-6/h12,21H,7-10H2,1-6H3/p+1/t12-,27?/m0/s1
• InChIKey: CFAMIEWJVYTWCA-JHQHAWHRSA-O
• XLogP: 1.34
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.38
LogP ≤ 5	1.34
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-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218170) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is COC(=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-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is CFAMIEWJVYTWCA-JHQHAWHRSA-O. The full InChI is InChI=1S/C16H28NO9P/c1-15(2,3)14(20)23-10-25-27(21)24-9-16(4,5)12(26-27)13(19)17-8-7-11(18)22-6/h12,21H,7-10H2,1-6H3/p+1/t12-,27?/m0/s1.

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

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 410.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).