tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate

C22H33F4N3O4 — CID 87396003

IUPACtert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33F4N3O4/c1-13(2)8-15-11-29(18(31)22(24,25)26)21(6-7-21)12-28(15)17(30)16-9-14(23)10-27(16)19(32)33-20(3,4)5/h13-16H,6-12H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyDFDNRYODZLPHKT-OAGGEKHMSA-N
MW479.52 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 87396003) has the molecular formula C22H33F4N3O4 and a molecular weight of 479.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
PubChem CID87396003
Molecular FormulaC22H33F4N3O4
Molecular Weight479.52 g/mol
Exact Mass479.24
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33F4N3O4/c1-13(2)8-15-11-29(18(31)22(24,25)26)21(6-7-21)12-28(15)17(30)16-9-14(23)10-27(16)19(32)33-20(3,4)5/h13-16H,6-12H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyDFDNRYODZLPHKT-OAGGEKHMSA-N
XLogP3.51
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-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-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate (CID 87396003) is tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate is CC(C)C[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is DFDNRYODZLPHKT-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H33F4N3O4/c1-13(2)8-15-11-29(18(31)22(24,25)26)21(6-7-21)12-28(15)17(30)16-9-14(23)10-27(16)19(32)33-20(3,4)5/h13-16H,6-12H2,1-5H3/t14-,15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 3.51, 3 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-[(6R)-6-(2-methylpropyl)-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87396003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).