tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate

C25H36FNO7 — CID 159538081

IUPACtert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)CCC(=O)[C@H](C)[C@@H](OC)C2C[C@@H](OC)CN2C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C25H36FNO7/c1-15(21(28)10-11-22(29)18-9-8-16(31-5)12-19(18)26)23(33-7)20-13-17(32-6)14-27(20)24(30)34-25(2,3)4/h8-9,12,15,17,20,23H,10-11,13-14H2,1-7H3/t15-,17+,20?,23+/m0/s1
InChIKeyMDVSYPNNWCXFDB-TVGWHKDWSA-N
MW481.56 g/mol
LogP4.04
Rot. Bonds10

About tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 159538081) has the molecular formula C25H36FNO7 and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID159538081
Molecular FormulaC25H36FNO7
Molecular Weight481.56 g/mol
Exact Mass481.25
IUPAC Nametert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)CCC(=O)[C@H](C)[C@@H](OC)C2C[C@@H](OC)CN2C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C25H36FNO7/c1-15(21(28)10-11-22(29)18-9-8-16(31-5)12-19(18)26)23(33-7)20-13-17(32-6)14-27(20)24(30)34-25(2,3)4/h8-9,12,15,17,20,23H,10-11,13-14H2,1-7H3/t15-,17+,20?,23+/m0/s1
InChIKeyMDVSYPNNWCXFDB-TVGWHKDWSA-N
XLogP4.04
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate (CID 159538081) is tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate is COc1ccc(C(=O)CCC(=O)[C@H](C)[C@@H](OC)C2C[C@@H](OC)CN2C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is MDVSYPNNWCXFDB-TVGWHKDWSA-N. The full InChI is InChI=1S/C25H36FNO7/c1-15(21(28)10-11-22(29)18-9-8-16(31-5)12-19(18)26)23(33-7)20-13-17(32-6)14-27(20)24(30)34-25(2,3)4/h8-9,12,15,17,20,23H,10-11,13-14H2,1-7H3/t15-,17+,20?,23+/m0/s1.
What are the key properties of tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159538081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).