tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H22BrNO2 — CID 76565056

IUPACtert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2ccc(CBr)cc2)C1
InChIInChI=1S/C17H22BrNO2/c1-16(2,3)21-15(20)19-10-14-8-17(14,11-19)13-6-4-12(9-18)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyPNIUMTQLOBKYRR-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 76565056) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID76565056
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2ccc(CBr)cc2)C1
InChIInChI=1S/C17H22BrNO2/c1-16(2,3)21-15(20)19-10-14-8-17(14,11-19)13-6-4-12(9-18)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyPNIUMTQLOBKYRR-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.09
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 (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90845679
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673
tert-butyl 1-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250613
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
tert-butyl (1R,5R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86699315
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
tert-butyl 1-(1,8a-dihydroimidazo[1,2-a]pyridin-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126698998
tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156674762
(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98076944
tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 134458754
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 97172357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 76565056) is tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(c2ccc(CBr)cc2)C1.
What is the InChIKey of tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PNIUMTQLOBKYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-16(2,3)21-15(20)19-10-14-8-17(14,11-19)13-6-4-12(9-18)5-7-13/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 76565056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).