[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate

C15H16BrNO3 — CID 10616952

IUPAC[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H]2Br
InChIInChI=1S/C15H16BrNO3/c1-9(18)20-12-7-11-13(16)14(12)17(15(11)19)8-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyPDWGQWPFPBBOBS-IGQOVBAYSA-N
MW338.20 g/mol
LogP2.11
Rot. Bonds3

About [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate

[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate (PubChem CID 10616952) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
PubChem CID10616952
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H]2Br
InChIInChI=1S/C15H16BrNO3/c1-9(18)20-12-7-11-13(16)14(12)17(15(11)19)8-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyPDWGQWPFPBBOBS-IGQOVBAYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate with MolForge

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Related Compounds

[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
[(1S,6R,7R,8R,8aR)-6-acetyloxy-7-bromo-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 14262094
[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 153353676
[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 102012893
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The IUPAC name of [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate (CID 10616952) is [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate.
What is the SMILES notation for [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The canonical SMILES for [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate is CC(=O)O[C@H]1C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H]2Br.
What is the InChIKey of [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The InChIKey is PDWGQWPFPBBOBS-IGQOVBAYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9(18)20-12-7-11-13(16)14(12)17(15(11)19)8-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate has a molecular weight of 338.20 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate is sourced from PubChem (CID 10616952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).