tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate

C23H22Cl2F2N2O2 — CID 58046965

IUPACtert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
SMILESCC1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H22Cl2F2N2O2/c1-12-23(11-28,15-9-8-13(24)10-17(15)26)18(14-6-5-7-16(25)19(14)27)20(29-12)21(30)31-22(2,3)4/h5-10,12,18,20,29H,1-4H3/t12?,18-,20+,23+/m0/s1
InChIKeyNOHLYCZKQVFJAB-URAHGBLFSA-N
MW467.34 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate

tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate (PubChem CID 58046965) has the molecular formula C23H22Cl2F2N2O2 and a molecular weight of 467.34 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
PubChem CID58046965
Molecular FormulaC23H22Cl2F2N2O2
Molecular Weight467.34 g/mol
Exact Mass466.10
IUPAC Nametert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
SMILESCC1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H22Cl2F2N2O2/c1-12-23(11-28,15-9-8-13(24)10-17(15)26)18(14-6-5-7-16(25)19(14)27)20(29-12)21(30)31-22(2,3)4/h5-10,12,18,20,29H,1-4H3/t12?,18-,20+,23+/m0/s1
InChIKeyNOHLYCZKQVFJAB-URAHGBLFSA-N
XLogP5.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 67296927
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
CID 67297241
tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 66666402
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
CID 87344789
tert-butyl (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249389
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296858
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate
CID 58046952

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate (CID 58046965) is tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate is CC1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate?
The InChIKey is NOHLYCZKQVFJAB-URAHGBLFSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O2/c1-12-23(11-28,15-9-8-13(24)10-17(15)26)18(14-6-5-7-16(25)19(14)27)20(29-12)21(30)31-22(2,3)4/h5-10,12,18,20,29H,1-4H3/t12?,18-,20+,23+/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate has a molecular weight of 467.34 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).