tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate

C10H17NO2 — CID 91040516

IUPACtert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CNC[C@H]21
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-11-5-7(6)8/h6-8,11H,4-5H2,1-3H3/t6-,7?,8?/m1/s1
InChIKeyLDRMTHBWKUYPBH-JECWYVHBSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds1

About tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate

tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 91040516) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID91040516
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CNC[C@H]21
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-11-5-7(6)8/h6-8,11H,4-5H2,1-3H3/t6-,7?,8?/m1/s1
InChIKeyLDRMTHBWKUYPBH-JECWYVHBSA-N
XLogP0.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S,6r)-rel-Ethyl 3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 1514453
Tert-butyl 2-(piperidin-4-yl)acetate
CID 23511620
rac-methyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride
CID 43810930
rac-ethyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride
CID 56965485
Tert-butyl 2-(piperidin-4-yl)acetate hydrochloride
CID 137951715
tert-butyl 2-((3S)-pyrrolidin-3-yl)acetate hydrochloride
CID 165944560
tert-butyl 2-((3R)-pyrrolidin-3-yl)acetate hydrochloride
CID 165946175
methyl (1R,5S,6S)-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate hydrochloride
CID 170913461
methyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 39871581
tert-Butyl (S)-2-(pyrrolidin-3-yl)acetate
CID 58254858
Ethyl 6-fluoro-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146464344
tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate
CID 157290499

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 91040516) is tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate is CC(C)(C)OC(=O)C1C2CNC[C@H]21.
What is the InChIKey of tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is LDRMTHBWKUYPBH-JECWYVHBSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-11-5-7(6)8/h6-8,11H,4-5H2,1-3H3/t6-,7?,8?/m1/s1.
What are the key properties of tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 91040516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).