methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate

C15H16BrNO3 — CID 139114881

IUPACmethyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(Br)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C15H16BrNO3/c1-20-14(19)11-9-15(16)8-7-12(11)17(15)13(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyFXNUJALQFHRAHB-SLEUVZQESA-N
MW338.20 g/mol
LogP2.58
Rot. Bonds2

About methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 139114881) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID139114881
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(Br)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C15H16BrNO3/c1-20-14(19)11-9-15(16)8-7-12(11)17(15)13(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyFXNUJALQFHRAHB-SLEUVZQESA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10913171
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 10069759
methyl 8-benzoyl-3-phenyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15758871
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10635822
diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
CID 11071259
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54585367

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 139114881) is methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C[C@@]2(Br)CC[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FXNUJALQFHRAHB-SLEUVZQESA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-20-14(19)11-9-15(16)8-7-12(11)17(15)13(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-,15+/m0/s1.
What are the key properties of methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 139114881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).