methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate

C17H21NO3 — CID 10913171

IUPACmethyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC[C@@H]1C[C@@]2(C(=O)OC)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-12-11-17(16(20)21-2)10-9-14(12)18(17)15(19)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14+,17-/m1/s1
InChIKeyFWJSAKRBLKNPLI-HACGYAERSA-N
MW287.36 g/mol
LogP2.63
Rot. Bonds3

About methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate

methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10913171) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10913171
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC[C@@H]1C[C@@]2(C(=O)OC)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-12-11-17(16(20)21-2)10-9-14(12)18(17)15(19)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14+,17-/m1/s1
InChIKeyFWJSAKRBLKNPLI-HACGYAERSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

methyl 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
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
methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 10069759
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695266
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
dimethyl (4Z)-3-ethenyl-4-(1-phenylpropylidene)cyclopentane-1,1-dicarboxylate
CID 15940750

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate (CID 10913171) is methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate is CC[C@@H]1C[C@@]2(C(=O)OC)CC[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is FWJSAKRBLKNPLI-HACGYAERSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-12-11-17(16(20)21-2)10-9-14(12)18(17)15(19)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14+,17-/m1/s1.
What are the key properties of methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate?
methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10913171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).