ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate

C15H17NO5S — CID 124745777

IUPACethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C15H17NO5S/c1-4-21-14(17)15(9-16)12(13(15)22(3,18)19)10-5-7-11(20-2)8-6-10/h5-8,12-13H,4H2,1-3H3/t12-,13+,15+/m0/s1
InChIKeyIJYLUDTWXRDCBD-GZBFAFLISA-N
MW323.37 g/mol
LogP1.28
Rot. Bonds5

About ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate (PubChem CID 124745777) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
PubChem CID124745777
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Nameethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C15H17NO5S/c1-4-21-14(17)15(9-16)12(13(15)22(3,18)19)10-5-7-11(20-2)8-6-10/h5-8,12-13H,4H2,1-3H3/t12-,13+,15+/m0/s1
InChIKeyIJYLUDTWXRDCBD-GZBFAFLISA-N
XLogP1.28
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124859014
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124745407
1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102569229
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate (CID 124745777) is ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The InChIKey is IJYLUDTWXRDCBD-GZBFAFLISA-N. The full InChI is InChI=1S/C15H17NO5S/c1-4-21-14(17)15(9-16)12(13(15)22(3,18)19)10-5-7-11(20-2)8-6-10/h5-8,12-13H,4H2,1-3H3/t12-,13+,15+/m0/s1.
What are the key properties of ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 124745777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).