tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate

C11H19BrN2O2 — CID 155006549

IUPACtert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C2CN(Br)CC12
InChIInChI=1S/C11H19BrN2O2/c1-11(2,3)16-10(15)13-4-7-8-5-14(12)6-9(7)8/h7-9H,4-6H2,1-3H3,(H,13,15)
InChIKeyCGEQJPOUENFTRE-UHFFFAOYSA-N
MW291.19 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate

tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate (PubChem CID 155006549) has the molecular formula C11H19BrN2O2 and a molecular weight of 291.19 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
PubChem CID155006549
Molecular FormulaC11H19BrN2O2
Molecular Weight291.19 g/mol
Exact Mass290.06
IUPAC Nametert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C2CN(Br)CC12
InChIInChI=1S/C11H19BrN2O2/c1-11(2,3)16-10(15)13-4-7-8-5-14(12)6-9(7)8/h7-9H,4-6H2,1-3H3,(H,13,15)
InChIKeyCGEQJPOUENFTRE-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[(1S,2R,5S,6S)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 67789897
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[[(1S,4R,7S)-2-azabicyclo[2.2.1]heptan-7-yl]methyl]carbamate
CID 130901031
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[(2-bromocyclopentyl)methyl]carbamate
CID 114313805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate (CID 155006549) is tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1C2CN(Br)CC12.
What is the InChIKey of tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The InChIKey is CGEQJPOUENFTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O2/c1-11(2,3)16-10(15)13-4-7-8-5-14(12)6-9(7)8/h7-9H,4-6H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate has a molecular weight of 291.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate is sourced from PubChem (CID 155006549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).