tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H30N2O2 — CID 107238371

IUPACtert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCCCNC1C2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C16H30N2O2/c1-5-6-7-8-9-17-14-12-10-18(11-13(12)14)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyCJCXYCYSQVIUQE-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238371) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238371
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCCCNC1C2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C16H30N2O2/c1-5-6-7-8-9-17-14-12-10-18(11-13(12)14)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyCJCXYCYSQVIUQE-UHFFFAOYSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl 6-(2-cyclohexylethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238693
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167357096
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 6-(3-methylpentan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238670
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238371) is tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCCCCCNC1C2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is CJCXYCYSQVIUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-6-7-8-9-17-14-12-10-18(11-13(12)14)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).