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

C20H28F3N3O4 — CID 87252845

IUPACtert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-11-9-25(16(28)20(21,22)23)19(5-6-19)10-24(11)15(27)14-8-12-7-13(12)26(14)17(29)30-18(2,3)4/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14-/m0/s1
InChIKeyNKUACTXDRBSFKT-DGAVXFQQSA-N
MW431.46 g/mol
LogP2.54
Rot. Bonds1

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

tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 87252845) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID87252845
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-11-9-25(16(28)20(21,22)23)19(5-6-19)10-24(11)15(27)14-8-12-7-13(12)26(14)17(29)30-18(2,3)4/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14-/m0/s1
InChIKeyNKUACTXDRBSFKT-DGAVXFQQSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
tert-butyl (2S)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
CID 87252684
tert-butyl (2S)-2-[(6S)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
CID 87252769
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
(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 87252827
tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
CID 87252876
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
tert-butyl (2S)-2-[(6R)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
CID 87252909
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
tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019933
Tert-butyl 2-[8-methyl-10-(2,2,2-trifluoroacetyl)-5,10-diazadispiro[2.2.26.23]decane-5-carbonyl]pyrrolidine-1-carboxylate
CID 164086286
tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166085551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 87252845) is tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is NKUACTXDRBSFKT-DGAVXFQQSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-11-9-25(16(28)20(21,22)23)19(5-6-19)10-24(11)15(27)14-8-12-7-13(12)26(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 (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 431.46 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 (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 87252845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).