tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H28F3N3O4 — CID 87252826

IUPACtert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-11-8-26(16(28)20(21,22)23)19(5-6-19)10-25(11)15(27)14-13-7-12(13)9-24(14)17(29)30-18(2,3)4/h11-14H,5-10H2,1-4H3/t11-,12-,13-,14-/m0/s1
InChIKeyZEUXCDOECSNXRP-XUXIUFHCSA-N
MW431.46 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 87252826) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID87252826
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-11-8-26(16(28)20(21,22)23)19(5-6-19)10-25(11)15(27)14-13-7-12(13)9-24(14)17(29)30-18(2,3)4/h11-14H,5-10H2,1-4H3/t11-,12-,13-,14-/m0/s1
InChIKeyZEUXCDOECSNXRP-XUXIUFHCSA-N
XLogP2.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 87252826) is tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZEUXCDOECSNXRP-XUXIUFHCSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-11-8-26(16(28)20(21,22)23)19(5-6-19)10-25(11)15(27)14-13-7-12(13)9-24(14)17(29)30-18(2,3)4/h11-14H,5-10H2,1-4H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 87252826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).