tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C13H22F2N2O2 — CID 107238572

IUPACtert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(NC1C2CN(C(=O)OC(C)(C)C)CC21)C(F)F
InChIInChI=1S/C13H22F2N2O2/c1-7(11(14)15)16-10-8-5-17(6-9(8)10)12(18)19-13(2,3)4/h7-11,16H,5-6H2,1-4H3
InChIKeyVTYFDSQGSBPQLV-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238572) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238572
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nametert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(NC1C2CN(C(=O)OC(C)(C)C)CC21)C(F)F
InChIInChI=1S/C13H22F2N2O2/c1-7(11(14)15)16-10-8-5-17(6-9(8)10)12(18)19-13(2,3)4/h7-11,16H,5-6H2,1-4H3
InChIKeyVTYFDSQGSBPQLV-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(3-methylpentan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238670
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-(1,1-difluoropropan-2-ylamino)piperidine-1-carboxylate
CID 107241659
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl 6-[1-(5-bromofuran-2-yl)ethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238728
tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242462
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 6-(1-piperidin-2-ylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238572) is tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(NC1C2CN(C(=O)OC(C)(C)C)CC21)C(F)F.
What is the InChIKey of tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VTYFDSQGSBPQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-7(11(14)15)16-10-8-5-17(6-9(8)10)12(18)19-13(2,3)4/h7-11,16H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).