ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate

C15H16FNO4S — CID 124746934

IUPACethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC
InChIInChI=1S/C15H16FNO4S/c1-3-21-14(18)15(9-17)12(13(15)22(19,20)4-2)10-5-7-11(16)8-6-10/h5-8,12-13H,3-4H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyONONZBFKZXZHQM-UMVBOHGHSA-N
MW325.36 g/mol
LogP1.80
Rot. Bonds5

About ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate

ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 124746934) has the molecular formula C15H16FNO4S and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID124746934
Molecular FormulaC15H16FNO4S
Molecular Weight325.36 g/mol
Exact Mass325.08
IUPAC Nameethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC
InChIInChI=1S/C15H16FNO4S/c1-3-21-14(18)15(9-17)12(13(15)22(19,20)4-2)10-5-7-11(16)8-6-10/h5-8,12-13H,3-4H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyONONZBFKZXZHQM-UMVBOHGHSA-N
XLogP1.80
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-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

ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
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,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102569617
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11899267

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 124746934) is ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC.
What is the InChIKey of ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is ONONZBFKZXZHQM-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H16FNO4S/c1-3-21-14(18)15(9-17)12(13(15)22(19,20)4-2)10-5-7-11(16)8-6-10/h5-8,12-13H,3-4H2,1-2H3/t12-,13-,15-/m1/s1.
What are the key properties of ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate?
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 325.36 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 (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124746934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).