(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid

C20H29F4N3O4 — CID 87395349

IUPAC(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@]1(C(C)(C)C)C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C20H29F4N3O4/c1-5-13-10-26(15(29)20(22,23)24)18(6-7-18)11-25(13)14(28)19(17(2,3)4)8-12(21)9-27(19)16(30)31/h12-13H,5-11H2,1-4H3,(H,30,31)/t12-,13-,19-/m1/s1
InChIKeyYQJRRZOTUJPTGY-VLXJIEOASA-N
MW451.46 g/mol
LogP3.04
Rot. Bonds2

About (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 87395349) has the molecular formula C20H29F4N3O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID87395349
Molecular FormulaC20H29F4N3O4
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Name(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@]1(C(C)(C)C)C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C20H29F4N3O4/c1-5-13-10-26(15(29)20(22,23)24)18(6-7-18)11-25(13)14(28)19(17(2,3)4)8-12(21)9-27(19)16(30)31/h12-13H,5-11H2,1-4H3,(H,30,31)/t12-,13-,19-/m1/s1
InChIKeyYQJRRZOTUJPTGY-VLXJIEOASA-N
XLogP3.04
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 87395349) is (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid is CC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@]1(C(C)(C)C)C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is YQJRRZOTUJPTGY-VLXJIEOASA-N. The full InChI is InChI=1S/C20H29F4N3O4/c1-5-13-10-26(15(29)20(22,23)24)18(6-7-18)11-25(13)14(28)19(17(2,3)4)8-12(21)9-27(19)16(30)31/h12-13H,5-11H2,1-4H3,(H,30,31)/t12-,13-,19-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 451.46 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87395349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).