tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H18BrNO2 — CID 135396643

IUPACtert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1CBr
InChIInChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-7-4-8(7)9(13)5-12/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyOWEMGANBIHEQLQ-HLTSFMKQSA-N
MW276.17 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 135396643) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID135396643
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Nametert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1CBr
InChIInChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-7-4-8(7)9(13)5-12/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyOWEMGANBIHEQLQ-HLTSFMKQSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate
CID 124708738
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363697
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 135396643) is tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1CBr.
What is the InChIKey of tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OWEMGANBIHEQLQ-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-7-4-8(7)9(13)5-12/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 276.17 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 135396643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).