[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

C19H33N2O9P — CID 129227078

IUPAC[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1
InChIInChI=1S/C19H33N2O9P/c1-18(2,3)17(24)26-12-28-31(25)27-11-19(4,5)15(30-31)16(23)21-9-7-14(22)29-13-6-8-20-10-13/h13,15,20H,6-12H2,1-5H3,(H,21,23)/t13?,15-,31+/m0/s1
InChIKeyYNYHPVCESOOCIX-OXSBLHLNSA-N
MW464.45 g/mol
LogP1.51
Rot. Bonds8

About [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129227078) has the molecular formula C19H33N2O9P and a molecular weight of 464.45 g/mol. Its IUPAC name is [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129227078
Molecular FormulaC19H33N2O9P
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1
InChIInChI=1S/C19H33N2O9P/c1-18(2,3)17(24)26-12-28-31(25)27-11-19(4,5)15(30-31)16(23)21-9-7-14(22)29-13-6-8-20-10-13/h13,15,20H,6-12H2,1-5H3,(H,21,23)/t13?,15-,31+/m0/s1
InChIKeyYNYHPVCESOOCIX-OXSBLHLNSA-N
XLogP1.51
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.51
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 [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate 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 2,2-dimethylpropanoate
CID 129218169
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl butanoate
CID 129218195
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218273
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218336
[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218356
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
CID 129218419
[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218446
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate
CID 129226785
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-ethylbutanoate
CID 129226820
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227092
1-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2,2-dimethylpropanoate
CID 162667479

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129227078) is [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-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)OC2CCNC2)O1.
What is the InChIKey of [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is YNYHPVCESOOCIX-OXSBLHLNSA-N. The full InChI is InChI=1S/C19H33N2O9P/c1-18(2,3)17(24)26-12-28-31(25)27-11-19(4,5)15(30-31)16(23)21-9-7-14(22)29-13-6-8-20-10-13/h13,15,20H,6-12H2,1-5H3,(H,21,23)/t13?,15-,31+/m0/s1.
What are the key properties of [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 464.45 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129227078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).