tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H34N4O5 — CID 158980585

IUPACtert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C#N)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C(N)=O)[C@@H]2C1
InChIInChI=1S/C11H18N2O3.C11H16N2O2/c1-11(2,3)16-10(15)13-4-6-7(5-13)8(6)9(12)14;1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h6-8H,4-5H2,1-3H3,(H2,12,14);7-9H,5-6H2,1-3H3/t6-,7+,8?;7?,8-,9+
InChIKeyJOYHEAWSKFKPIF-FKUBARCGSA-N
MW434.54 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 158980585) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID158980585
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nametert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C#N)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C(N)=O)[C@@H]2C1
InChIInChI=1S/C11H18N2O3.C11H16N2O2/c1-11(2,3)16-10(15)13-4-6-7(5-13)8(6)9(12)14;1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h6-8H,4-5H2,1-3H3,(H2,12,14);7-9H,5-6H2,1-3H3/t6-,7+,8?;7?,8-,9+
InChIKeyJOYHEAWSKFKPIF-FKUBARCGSA-N
XLogP2.21
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

3-Azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 157350993
(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carboxamide;tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;hydrochloride
CID 160463887
Tert-butyl 2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl 3-oxo-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 161906431
tert-butyl (1R,5R)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 164168132
CID 176469910
CID 176469910
CID 176471449
CID 176471449
(1R,5S,6S)-rel-3-Boc-6-carbamoyl-3-azabicyclo[3.1.0]hexane
CID 176472199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 158980585) is tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C#N)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C(N)=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JOYHEAWSKFKPIF-FKUBARCGSA-N. The full InChI is InChI=1S/C11H18N2O3.C11H16N2O2/c1-11(2,3)16-10(15)13-4-6-7(5-13)8(6)9(12)14;1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h6-8H,4-5H2,1-3H3,(H2,12,14);7-9H,5-6H2,1-3H3/t6-,7+,8?;7?,8-,9+.
What are the key properties of tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 158980585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).