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

C19H28F3N3O4 — CID 87252905

IUPACtert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28F3N3O4/c1-12-10-25(15(27)19(20,21)22)18(7-8-18)11-24(12)14(26)13-6-5-9-23(13)16(28)29-17(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyBEHPFULQOXWFMV-STQMWFEESA-N
MW419.44 g/mol
LogP2.54
Rot. Bonds1

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

tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 87252905) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
PubChem CID87252905
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Nametert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28F3N3O4/c1-12-10-25(15(27)19(20,21)22)18(7-8-18)11-24(12)14(26)13-6-5-9-23(13)16(28)29-17(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyBEHPFULQOXWFMV-STQMWFEESA-N
XLogP2.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate (CID 87252905) is tert-butyl (2S)-2-[(6S)-6-methyl-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)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is BEHPFULQOXWFMV-STQMWFEESA-N. The full InChI is InChI=1S/C19H28F3N3O4/c1-12-10-25(15(27)19(20,21)22)18(7-8-18)11-24(12)14(26)13-6-5-9-23(13)16(28)29-17(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87252905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).