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

C18H30N2O9P+ — CID 129218162

IUPAC[(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCC#N)O1
InChIInChI=1S/C18H29N2O9P/c1-17(2,3)16(23)26-12-28-30(24)27-11-18(4,5)14(29-30)15(22)20-9-7-13(21)25-10-6-8-19/h14,24H,6-7,9-12H2,1-5H3/p+1/t14-,30?/m0/s1
InChIKeyAAKNJVINVXJGHY-FHEMDEPNSA-O
MW449.42 g/mol
LogP1.62
Rot. Bonds9

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

[(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218162) has the molecular formula C18H30N2O9P+ and a molecular weight of 449.42 g/mol. Its IUPAC name is [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129218162
Molecular FormulaC18H30N2O9P+
Molecular Weight449.42 g/mol
Exact Mass449.17
IUPAC Name[(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCC#N)O1
InChIInChI=1S/C18H29N2O9P/c1-17(2,3)16(23)26-12-28-30(24)27-11-18(4,5)14(29-30)15(22)20-9-7-13(21)25-10-6-8-19/h14,24H,6-7,9-12H2,1-5H3/p+1/t14-,30?/m0/s1
InChIKeyAAKNJVINVXJGHY-FHEMDEPNSA-O
XLogP1.62
TPSA153.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218162) is [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCC#N)O1.
What is the InChIKey of [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is AAKNJVINVXJGHY-FHEMDEPNSA-O. The full InChI is InChI=1S/C18H29N2O9P/c1-17(2,3)16(23)26-12-28-30(24)27-11-18(4,5)14(29-30)15(22)20-9-7-13(21)25-10-6-8-19/h14,24H,6-7,9-12H2,1-5H3/p+1/t14-,30?/m0/s1.
What are the key properties of [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 449.42 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).