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

C25H28BrF3N3O9P — CID 91043528

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

methyl 1-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate (PubChem CID 91043528) has the molecular formula C25H28BrF3N3O9P and a molecular weight of 682.38 g/mol. Its IUPAC name is methyl 1-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate
• PubChem CID: 91043528
• Molecular Formula: C25H28BrF3N3O9P
• Molecular Weight: 682.38 g/mol
• Exact Mass: 681.07
• IUPAC Name: methyl 1-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1(NP(=O)(OC[C@H]2O[C@@H](n3cc(C=CBr)c(=O)[nH]c3=O)CC2O)Oc2ccc(C(F)(F)F)cc2)CCCC1
• InChI: InChI=1S/C25H28BrF3N3O9P/c1-38-22(35)24(9-2-3-10-24)31-42(37,41-17-6-4-16(5-7-17)25(27,28)29)39-14-19-18(33)12-20(40-19)32-13-15(8-11-26)21(34)30-23(32)36/h4-8,11,13,18-20,33H,2-3,9-10,12,14H2,1H3,(H,31,37)(H,30,34,36)/t18?,19-,20-,42?/m1/s1
• InChIKey: UOIQZNGMQDBKDH-ZTUJERMUSA-N
• XLogP: 3.85
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.38
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 1-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate (CID 91043528) is methyl 1-[[[(2R,5R)-5-[5-(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 methyl 1-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]cyclopentane-1-carboxylate?

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

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

The InChIKey is UOIQZNGMQDBKDH-ZTUJERMUSA-N. The full InChI is InChI=1S/C25H28BrF3N3O9P/c1-38-22(35)24(9-2-3-10-24)31-42(37,41-17-6-4-16(5-7-17)25(27,28)29)39-14-19-18(33)12-20(40-19)32-13-15(8-11-26)21(34)30-23(32)36/h4-8,11,13,18-20,33H,2-3,9-10,12,14H2,1H3,(H,31,37)(H,30,34,36)/t18?,19-,20-,42?/m1/s1.

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

methyl 1-[[[(2R,5R)-5-[5-(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 682.38 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[(2R,5R)-5-[5-(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 91043528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).