ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C18H25NO4S — CID 146042857

IUPACethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H25NO4S/c1-3-18(17(20)23-4-2)12-15-10-11-16(18)19(15)24(21,22)13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyOAMNKTRXVHYAIQ-LZLYRXPVSA-N
MW351.47 g/mol
LogP2.71
Rot. Bonds6

About ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146042857) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146042857
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nameethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H25NO4S/c1-3-18(17(20)23-4-2)12-15-10-11-16(18)19(15)24(21,22)13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyOAMNKTRXVHYAIQ-LZLYRXPVSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038955
ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040902
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040504
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid
CID 166599564
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844
ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146039112
ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520
ethyl (1S,2S,4R)-2-benzyl-7-(1,3-oxazole-5-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698893
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146042857) is ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OAMNKTRXVHYAIQ-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-18(17(20)23-4-2)12-15-10-11-16(18)19(15)24(21,22)13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+,18+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).