butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate

C28H34BrF3N3O9P — CID 88943343

About butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate

butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate (PubChem CID 88943343) has the molecular formula C28H34BrF3N3O9P and a molecular weight of 724.46 g/mol. Its IUPAC name is butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate
• PubChem CID: 88943343
• Molecular Formula: C28H34BrF3N3O9P
• Molecular Weight: 724.46 g/mol
• Exact Mass: 723.12
• IUPAC Name: butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate
• SMILES: CCCCOC(=O)C1(NP(=O)(OC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)CC2O)Oc2ccc(C(F)(F)F)cc2)CCCC1
• InChI: InChI=1S/C28H34BrF3N3O9P/c1-2-3-14-41-25(38)27(11-4-5-12-27)34-45(40,44-20-8-6-19(7-9-20)28(30,31)32)42-17-22-21(36)15-23(43-22)35-16-18(10-13-29)24(37)33-26(35)39/h6-10,13,16,21-23,36H,2-5,11-12,14-15,17H2,1H3,(H,34,40)(H,33,37,39)/b13-10+/t21?,22-,23-,45?/m1/s1
• InChIKey: RCMDNXLJPBBGRM-LRHZXKEVSA-N
• XLogP: 5.02
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate?

The IUPAC name of butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate (CID 88943343) is butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate is CCCCOC(=O)C1(NP(=O)(OC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)CC2O)Oc2ccc(C(F)(F)F)cc2)CCCC1.

What is the InChIKey of butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate?

The InChIKey is RCMDNXLJPBBGRM-LRHZXKEVSA-N. The full InChI is InChI=1S/C28H34BrF3N3O9P/c1-2-3-14-41-25(38)27(11-4-5-12-27)34-45(40,44-20-8-6-19(7-9-20)28(30,31)32)42-17-22-21(36)15-23(43-22)35-16-18(10-13-29)24(37)33-26(35)39/h6-10,13,16,21-23,36H,2-5,11-12,14-15,17H2,1H3,(H,34,40)(H,33,37,39)/b13-10+/t21?,22-,23-,45?/m1/s1.

What are the key properties of butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate?

butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate has a molecular weight of 724.46 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 1-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 88943343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).