cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride

C15H15ClF3N3O5S — CID 66771068

IUPACcyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride
SMILESCl.N#CCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(N)=O
InChIInChI=1S/C15H14F3N3O5S.ClH/c16-15(17,18)10-3-1-2-4-12(10)27(24,25)9-7-11(13(22)26-6-5-19)21(8-9)14(20)23;/h1-4,9,11H,6-8H2,(H2,20,23);1H/t9-,11+;/m1./s1
InChIKeyJZIDOSNKBKHDRI-XQKZEKTMSA-N
MW441.82 g/mol
LogP1.49
Rot. Bonds4

About cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride

cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride (PubChem CID 66771068) has the molecular formula C15H15ClF3N3O5S and a molecular weight of 441.82 g/mol. Its IUPAC name is cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namecyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride
PubChem CID66771068
Molecular FormulaC15H15ClF3N3O5S
Molecular Weight441.82 g/mol
Exact Mass441.04
IUPAC Namecyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride
SMILESCl.N#CCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(N)=O
InChIInChI=1S/C15H14F3N3O5S.ClH/c16-15(17,18)10-3-1-2-4-12(10)27(24,25)9-7-11(13(22)26-6-5-19)21(8-9)14(20)23;/h1-4,9,11H,6-8H2,(H2,20,23);1H/t9-,11+;/m1./s1
InChIKeyJZIDOSNKBKHDRI-XQKZEKTMSA-N
XLogP1.49
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.82
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-(4-Fluoro-2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Methyl Ester
CID 66770389
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Ethyl Ester
CID 66770566
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid
CID 66770725
4-[2-Ethoxycarbonyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66770890
(2S,4S)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid ethyl ester
CID 66770899
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771128
(2S,4R)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 66771131
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
CID 66771914
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772903
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772934
methyl (2S,4S)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 67496161

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride (CID 66771068) is cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride is Cl.N#CCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(N)=O.
What is the InChIKey of cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is JZIDOSNKBKHDRI-XQKZEKTMSA-N. The full InChI is InChI=1S/C15H14F3N3O5S.ClH/c16-15(17,18)10-3-1-2-4-12(10)27(24,25)9-7-11(13(22)26-6-5-19)21(8-9)14(20)23;/h1-4,9,11H,6-8H2,(H2,20,23);1H/t9-,11+;/m1./s1.
What are the key properties of cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride?
cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 441.82 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 66771068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).