tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H28F2N2O5 — CID 59833204

IUPACtert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C18H28F2N2O5/c1-17(2,3)27-16(25)22-8-9-12(18(9,4)5)13(22)14(23)21-10(7-11(19)20)15(24)26-6/h9-13H,7-8H2,1-6H3,(H,21,23)/t9-,10-,12-,13-/m0/s1
InChIKeyIWVOGPCRLBJGOI-UKJIMTQDSA-N
MW390.43 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 59833204) has the molecular formula C18H28F2N2O5 and a molecular weight of 390.43 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID59833204
Molecular FormulaC18H28F2N2O5
Molecular Weight390.43 g/mol
Exact Mass390.20
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C18H28F2N2O5/c1-17(2,3)27-16(25)22-8-9-12(18(9,4)5)13(22)14(23)21-10(7-11(19)20)15(24)26-6/h9-13H,7-8H2,1-6H3,(H,21,23)/t9-,10-,12-,13-/m0/s1
InChIKeyIWVOGPCRLBJGOI-UKJIMTQDSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-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 (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 59833204) is tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IWVOGPCRLBJGOI-UKJIMTQDSA-N. The full InChI is InChI=1S/C18H28F2N2O5/c1-17(2,3)27-16(25)22-8-9-12(18(9,4)5)13(22)14(23)21-10(7-11(19)20)15(24)26-6/h9-13H,7-8H2,1-6H3,(H,21,23)/t9-,10-,12-,13-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 59833204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).