tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H25F3N4O3 — CID 135318216

IUPACtert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ccc(C(F)(F)F)nc1NC(=O)[C@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N4O3/c1-10-5-6-12(19(20,21)22)24-14(10)25-15(27)11-7-18(9-23)8-13(18)26(11)16(28)29-17(2,3)4/h5-6,11,13H,7-9,23H2,1-4H3,(H,24,25,27)/t11-,13-,18+/m1/s1
InChIKeyFEYAUOKZOKVYTA-BVRBVLIYSA-N
MW414.43 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 135318216) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID135318216
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Nametert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ccc(C(F)(F)F)nc1NC(=O)[C@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N4O3/c1-10-5-6-12(19(20,21)22)24-14(10)25-15(27)11-7-18(9-23)8-13(18)26(11)16(28)29-17(2,3)4/h5-6,11,13H,7-9,23H2,1-4H3,(H,24,25,27)/t11-,13-,18+/m1/s1
InChIKeyFEYAUOKZOKVYTA-BVRBVLIYSA-N
XLogP3.07
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 135318216) is tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1ccc(C(F)(F)F)nc1NC(=O)[C@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FEYAUOKZOKVYTA-BVRBVLIYSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-10-5-6-12(19(20,21)22)24-14(10)25-15(27)11-7-18(9-23)8-13(18)26(11)16(28)29-17(2,3)4/h5-6,11,13H,7-9,23H2,1-4H3,(H,24,25,27)/t11-,13-,18+/m1/s1.
What are the key properties of tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 135318216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).