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

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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).