tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C11H19NO3 — CID 124556094

IUPACtert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]21CO
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-5-4-8-6-11(8,12)7-13/h8,13H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyNOSRZTLSBWIBHC-LDYMZIIASA-N
MW213.28 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 124556094) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID124556094
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]21CO
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-5-4-8-6-11(8,12)7-13/h8,13H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyNOSRZTLSBWIBHC-LDYMZIIASA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 124556094) is tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]21CO.
What is the InChIKey of tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is NOSRZTLSBWIBHC-LDYMZIIASA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-5-4-8-6-11(8,12)7-13/h8,13H,4-7H2,1-3H3/t8-,11-/m1/s1.
What are the key properties of tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 124556094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).