ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H21NO5S — CID 86595840

IUPACethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO5S/c1-3-22-16(18)15-11-4-5-12(10-11)17(15)23(19,20)14-8-6-13(21-2)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyGWPRLZLJNOYVCK-TYNCELHUSA-N
MW339.41 g/mol
LogP1.80
Rot. Bonds5

About ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 86595840) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID86595840
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO5S/c1-3-22-16(18)15-11-4-5-12(10-11)17(15)23(19,20)14-8-6-13(21-2)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyGWPRLZLJNOYVCK-TYNCELHUSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate
CID 67155156
butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86809334
ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 59903361
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89372918
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057443
1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 644582
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 86595840) is ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is GWPRLZLJNOYVCK-TYNCELHUSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-3-22-16(18)15-11-4-5-12(10-11)17(15)23(19,20)14-8-6-13(21-2)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3/t11-,12+,15-/m1/s1.
What are the key properties of ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 86595840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).