[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate

C17H26N3O9P — CID 129226650

IUPAC[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)c2cc(C)nn2C)OCC1(C)C
InChIInChI=1S/C17H26N3O9P/c1-11-8-12(20(4)19-11)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)18-7-6-13(21)25-5/h8,14H,6-7,9-10H2,1-5H3,(H,18,22)/t14-,30-/m0/s1
InChIKeyLZOHNLMFWWLWAJ-KJEZJMDVSA-N
MW447.38 g/mol
LogP1.09
Rot. Bonds8

About [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate

[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate (PubChem CID 129226650) has the molecular formula C17H26N3O9P and a molecular weight of 447.38 g/mol. Its IUPAC name is [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
PubChem CID129226650
Molecular FormulaC17H26N3O9P
Molecular Weight447.38 g/mol
Exact Mass447.14
IUPAC Name[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)c2cc(C)nn2C)OCC1(C)C
InChIInChI=1S/C17H26N3O9P/c1-11-8-12(20(4)19-11)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)18-7-6-13(21)25-5/h8,14H,6-7,9-10H2,1-5H3,(H,18,22)/t14-,30-/m0/s1
InChIKeyLZOHNLMFWWLWAJ-KJEZJMDVSA-N
XLogP1.09
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate (CID 129226650) is [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)c2cc(C)nn2C)OCC1(C)C.
What is the InChIKey of [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?
The InChIKey is LZOHNLMFWWLWAJ-KJEZJMDVSA-N. The full InChI is InChI=1S/C17H26N3O9P/c1-11-8-12(20(4)19-11)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)18-7-6-13(21)25-5/h8,14H,6-7,9-10H2,1-5H3,(H,18,22)/t14-,30-/m0/s1.
What are the key properties of [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate has a molecular weight of 447.38 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 129226650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).