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

C15H27NO9P+ — CID 129218426

IUPAC[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpropanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)C)OCC1(C)C
InChIInChI=1S/C15H26NO9P/c1-10(2)14(19)22-9-24-26(20)23-8-15(3,4)12(25-26)13(18)16-7-6-11(17)21-5/h10,12,20H,6-9H2,1-5H3/p+1/t12-,26?/m0/s1
InChIKeyVERFQDANJPAMTQ-ZPVYTRKOSA-O
MW396.35 g/mol
LogP0.95
Rot. Bonds8

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

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpropanoate (PubChem CID 129218426) has the molecular formula C15H27NO9P+ and a molecular weight of 396.35 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-methylpropanoate.

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-methylpropanoate
PubChem CID129218426
Molecular FormulaC15H27NO9P+
Molecular Weight396.35 g/mol
Exact Mass396.14
IUPAC Name[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpropanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)C)OCC1(C)C
InChIInChI=1S/C15H26NO9P/c1-10(2)14(19)22-9-24-26(20)23-8-15(3,4)12(25-26)13(18)16-7-6-11(17)21-5/h10,12,20H,6-9H2,1-5H3/p+1/t12-,26?/m0/s1
InChIKeyVERFQDANJPAMTQ-ZPVYTRKOSA-O
XLogP0.95
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methylpropanoate?
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-methylpropanoate (CID 129218426) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpropanoate.
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-methylpropanoate?
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-methylpropanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)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-methylpropanoate?
The InChIKey is VERFQDANJPAMTQ-ZPVYTRKOSA-O. The full InChI is InChI=1S/C15H26NO9P/c1-10(2)14(19)22-9-24-26(20)23-8-15(3,4)12(25-26)13(18)16-7-6-11(17)21-5/h10,12,20H,6-9H2,1-5H3/p+1/t12-,26?/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-methylpropanoate?
[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpropanoate has a molecular weight of 396.35 g/mol, XLogP of 0.95, 8 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-methylpropanoate is sourced from PubChem (CID 129218426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).