(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid

C22H21Cl2FN2O2 — CID 70941738

IUPAC(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1N[C@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2FN2O2/c1-21(2,3)20-22(11-26,12-7-9-13(23)10-8-12)16(18(27-20)19(28)29)14-5-4-6-15(24)17(14)25/h4-10,16,18,20,27H,1-3H3,(H,28,29)/t16-,18-,20-,22-/m0/s1
InChIKeyUGQDGUITJHXGMS-UZSDIVCKSA-N
MW435.33 g/mol
LogP5.15
Rot. Bonds3

About (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid (PubChem CID 70941738) has the molecular formula C22H21Cl2FN2O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid
PubChem CID70941738
Molecular FormulaC22H21Cl2FN2O2
Molecular Weight435.33 g/mol
Exact Mass434.10
IUPAC Name(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1N[C@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2FN2O2/c1-21(2,3)20-22(11-26,12-7-9-13(23)10-8-12)16(18(27-20)19(28)29)14-5-4-6-15(24)17(14)25/h4-10,16,18,20,27H,1-3H3,(H,28,29)/t16-,18-,20-,22-/m0/s1
InChIKeyUGQDGUITJHXGMS-UZSDIVCKSA-N
XLogP5.15
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid (CID 70941738) is (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid is CC(C)(C)[C@@H]1N[C@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid?
The InChIKey is UGQDGUITJHXGMS-UZSDIVCKSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O2/c1-21(2,3)20-22(11-26,12-7-9-13(23)10-8-12)16(18(27-20)19(28)29)14-5-4-6-15(24)17(14)25/h4-10,16,18,20,27H,1-3H3,(H,28,29)/t16-,18-,20-,22-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid has a molecular weight of 435.33 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70941738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).