benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate

C27H33F3NO6P — CID 155796078

About benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate

benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate (PubChem CID 155796078) has the molecular formula C27H33F3NO6P and a molecular weight of 555.53 g/mol. Its IUPAC name is benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate.

Molecular Properties

• Compound Name: benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate
• PubChem CID: 155796078
• Molecular Formula: C27H33F3NO6P
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.20
• IUPAC Name: benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate
• SMILES: CCCCOP(=O)(OCc1ccccc1)O[C@H]1[C@H](N2CCCC2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
• InChI: InChI=1S/C27H33F3NO6P/c1-4-5-16-34-38(33,35-18-19-10-7-6-8-11-19)37-25-24(31-15-9-12-23(31)32)21-17-20(27(28,29)30)13-14-22(21)36-26(25,2)3/h6-8,10-11,13-14,17,24-25H,4-5,9,12,15-16,18H2,1-3H3/t24-,25+,38?/m1/s1
• InChIKey: ZDHUCZZWFYOPQL-ZGXOXRIUSA-N
• XLogP: 7.07
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate?

The IUPAC name of benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate (CID 155796078) is benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate.

What is the SMILES notation for benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate?

The canonical SMILES for benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate is CCCCOP(=O)(OCc1ccccc1)O[C@H]1[C@H](N2CCCC2=O)c2cc(C(F)(F)F)ccc2OC1(C)C.

What is the InChIKey of benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate?

The InChIKey is ZDHUCZZWFYOPQL-ZGXOXRIUSA-N. The full InChI is InChI=1S/C27H33F3NO6P/c1-4-5-16-34-38(33,35-18-19-10-7-6-8-11-19)37-25-24(31-15-9-12-23(31)32)21-17-20(27(28,29)30)13-14-22(21)36-26(25,2)3/h6-8,10-11,13-14,17,24-25H,4-5,9,12,15-16,18H2,1-3H3/t24-,25+,38?/m1/s1.

What are the key properties of benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate?

benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate has a molecular weight of 555.53 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate is sourced from PubChem (CID 155796078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).