[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

C18H28N3O9P — CID 129226915

About [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (PubChem CID 129226915) has the molecular formula C18H28N3O9P and a molecular weight of 461.41 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
• PubChem CID: 129226915
• Molecular Formula: C18H28N3O9P
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.16
• IUPAC Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1C
• InChI: InChI=1S/C18H28N3O9P/c1-11-9-28-31(25,30-15(11)16(23)19-7-6-14(22)26-5)29-10-27-17(24)12-8-13(21-20-12)18(2,3)4/h8,11,15H,6-7,9-10H2,1-5H3,(H,19,23)(H,20,21)/t11?,15-,31-/m1/s1
• InChIKey: OUMDIVJEHUBNRI-JDNOVUHQSA-N
• XLogP: 1.68
• TPSA: 155.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?

The IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (CID 129226915) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.

What is the SMILES notation for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?

The canonical SMILES for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1C.

What is the InChIKey of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?

The InChIKey is OUMDIVJEHUBNRI-JDNOVUHQSA-N. The full InChI is InChI=1S/C18H28N3O9P/c1-11-9-28-31(25,30-15(11)16(23)19-7-6-14(22)26-5)29-10-27-17(24)12-8-13(21-20-12)18(2,3)4/h8,11,15H,6-7,9-10H2,1-5H3,(H,19,23)(H,20,21)/t11?,15-,31-/m1/s1.

What are the key properties of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 461.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 129226915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).