tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate

C20H27F4N3O4 — CID 58542328

IUPACtert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)N1CC2(CC2)N(C(=O)C(F)(F)F)CC12CC2
InChIInChI=1S/C20H27F4N3O4/c1-17(2,3)31-16(30)25-9-12(21)8-13(25)14(28)26-10-19(6-7-19)27(11-18(26)4-5-18)15(29)20(22,23)24/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyBDGMXYZSFZWAOM-OLZOCXBDSA-N
MW449.45 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 58542328) has the molecular formula C20H27F4N3O4 and a molecular weight of 449.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate
PubChem CID58542328
Molecular FormulaC20H27F4N3O4
Molecular Weight449.45 g/mol
Exact Mass449.19
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)N1CC2(CC2)N(C(=O)C(F)(F)F)CC12CC2
InChIInChI=1S/C20H27F4N3O4/c1-17(2,3)31-16(30)25-9-12(21)8-13(25)14(28)26-10-19(6-7-19)27(11-18(26)4-5-18)15(29)20(22,23)24/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyBDGMXYZSFZWAOM-OLZOCXBDSA-N
XLogP2.63
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate (CID 58542328) is tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)N1CC2(CC2)N(C(=O)C(F)(F)F)CC12CC2.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is BDGMXYZSFZWAOM-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H27F4N3O4/c1-17(2,3)31-16(30)25-9-12(21)8-13(25)14(28)26-10-19(6-7-19)27(11-18(26)4-5-18)15(29)20(22,23)24/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58542328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).