(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate

C14H15Br2NO2 — CID 162508145

IUPAC(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate
SMILESO=C(OC1(c2ccccc2)CC2CC1CN2)C(Br)Br
InChIInChI=1S/C14H15Br2NO2/c15-12(16)13(18)19-14(9-4-2-1-3-5-9)7-11-6-10(14)8-17-11/h1-5,10-12,17H,6-8H2
InChIKeyCKLDGGVECVVNNX-UHFFFAOYSA-N
MW389.09 g/mol
LogP2.92
Rot. Bonds3

About (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate

(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate (PubChem CID 162508145) has the molecular formula C14H15Br2NO2 and a molecular weight of 389.09 g/mol. Its IUPAC name is (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate.

Molecular Properties

Compound Name(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate
PubChem CID162508145
Molecular FormulaC14H15Br2NO2
Molecular Weight389.09 g/mol
Exact Mass386.95
IUPAC Name(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate
SMILESO=C(OC1(c2ccccc2)CC2CC1CN2)C(Br)Br
InChIInChI=1S/C14H15Br2NO2/c15-12(16)13(18)19-14(9-4-2-1-3-5-9)7-11-6-10(14)8-17-11/h1-5,10-12,17H,6-8H2
InChIKeyCKLDGGVECVVNNX-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.09
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 125485610
[(2,2-dibromoacetyl)oxy-triphenyl-λ5-stibanyl] 2,2-dibromoacetate
CID 16683779
(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate
CID 162509342
(2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl) acetate
CID 58907322
(2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)methanol
CID 58907340
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 2868081
(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
CID 162508248
[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 54763763
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
1-adamantyl 2-phenylbutanoate
CID 101257147

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate?
The IUPAC name of (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate (CID 162508145) is (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate.
What is the SMILES notation for (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate?
The canonical SMILES for (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate is O=C(OC1(c2ccccc2)CC2CC1CN2)C(Br)Br.
What is the InChIKey of (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate?
The InChIKey is CKLDGGVECVVNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO2/c15-12(16)13(18)19-14(9-4-2-1-3-5-9)7-11-6-10(14)8-17-11/h1-5,10-12,17H,6-8H2.
What are the key properties of (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate?
(5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate has a molecular weight of 389.09 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-2-azabicyclo[2.2.1]heptan-5-yl) 2,2-dibromoacetate is sourced from PubChem (CID 162508145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).