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

C19H30N3O9P — CID 139351162

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

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (PubChem CID 139351162) has the molecular formula C19H30N3O9P and a molecular weight of 475.44 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-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]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
• PubChem CID: 139351162
• Molecular Formula: C19H30N3O9P
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.17
• IUPAC Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-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)OCC1(C)C
• InChI: InChI=1S/C19H30N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h9,15H,7-8,10-11H2,1-6H3,(H,20,24)(H,21,22)/t15-,32+/m0/s1
• InChIKey: DJUPGBZXGFUDNC-BBFFTDKLSA-N
• XLogP: 2.07
• TPSA: 155.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	2.07
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]-5,5-dimethyl-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]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (CID 139351162) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-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]-5,5-dimethyl-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]-5,5-dimethyl-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)OCC1(C)C.

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

The InChIKey is DJUPGBZXGFUDNC-BBFFTDKLSA-N. The full InChI is InChI=1S/C19H30N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h9,15H,7-8,10-11H2,1-6H3,(H,20,24)(H,21,22)/t15-,32+/m0/s1.

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

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 2.07, 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]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 139351162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).