[(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate

C18H32N3O8P — CID 129226814

IUPAC[(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate
SMILESCCC1CC(C(=O)OCO[P@]2(=O)OCC(C)(C)[C@H](C(=O)NCCC(C)=O)O2)N(C)N1
InChIInChI=1S/C18H32N3O8P/c1-6-13-9-14(21(5)20-13)17(24)26-11-28-30(25)27-10-18(3,4)15(29-30)16(23)19-8-7-12(2)22/h13-15,20H,6-11H2,1-5H3,(H,19,23)/t13?,14?,15-,30-/m0/s1
InChIKeyHUZCSBFEBJZOGV-RHLAKLPKSA-N
MW449.44 g/mol
LogP1.14
Rot. Bonds9

About [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate

[(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate (PubChem CID 129226814) has the molecular formula C18H32N3O8P and a molecular weight of 449.44 g/mol. Its IUPAC name is [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate
PubChem CID129226814
Molecular FormulaC18H32N3O8P
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name[(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate
SMILESCCC1CC(C(=O)OCO[P@]2(=O)OCC(C)(C)[C@H](C(=O)NCCC(C)=O)O2)N(C)N1
InChIInChI=1S/C18H32N3O8P/c1-6-13-9-14(21(5)20-13)17(24)26-11-28-30(25)27-10-18(3,4)15(29-30)16(23)19-8-7-12(2)22/h13-15,20H,6-11H2,1-5H3,(H,19,23)/t13?,14?,15-,30-/m0/s1
InChIKeyHUZCSBFEBJZOGV-RHLAKLPKSA-N
XLogP1.14
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate with MolForge

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Related Compounds

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate
CID 129226812
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate
CID 129226813
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate
CID 129227099
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate
CID 129227107
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate
CID 139351148
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 4-cyclooctyl-5-ethyl-2-methylpyrazolidine-3-carboxylate
CID 139351193
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-3-cyclooctyl-2-methylpyrazolidine-3-carboxylate
CID 139351200
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate
CID 142278832
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate
CID 142278837
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate
CID 142278850
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate
CID 145752552
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazolidine-3-carboxylate
CID 145752556

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate?
The IUPAC name of [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate (CID 129226814) is [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate.
What is the SMILES notation for [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate?
The canonical SMILES for [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate is CCC1CC(C(=O)OCO[P@]2(=O)OCC(C)(C)[C@H](C(=O)NCCC(C)=O)O2)N(C)N1.
What is the InChIKey of [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate?
The InChIKey is HUZCSBFEBJZOGV-RHLAKLPKSA-N. The full InChI is InChI=1S/C18H32N3O8P/c1-6-13-9-14(21(5)20-13)17(24)26-11-28-30(25)27-10-18(3,4)15(29-30)16(23)19-8-7-12(2)22/h13-15,20H,6-11H2,1-5H3,(H,19,23)/t13?,14?,15-,30-/m0/s1.
What are the key properties of [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate?
[(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5,5-dimethyl-2-oxo-4-(3-oxobutylcarbamoyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-ethyl-2-methylpyrazolidine-3-carboxylate is sourced from PubChem (CID 129226814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).