(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C25H27Cl2FN2O4 — CID 59249664

IUPAC(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cc(Cl)ccc2OCCO)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H27Cl2FN2O4/c1-24(2,3)12-20-25(13-29,17-6-4-15(27)11-18(17)28)21(22(30-20)23(32)33)16-10-14(26)5-7-19(16)34-9-8-31/h4-7,10-11,20-22,30-31H,8-9,12H2,1-3H3,(H,32,33)/t20-,21-,22+,25-/m0/s1
InChIKeyVMJMOQMEOUTBIH-FUCAVZNHSA-N
MW509.41 g/mol
LogP4.91
Rot. Bonds7

About (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 59249664) has the molecular formula C25H27Cl2FN2O4 and a molecular weight of 509.41 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID59249664
Molecular FormulaC25H27Cl2FN2O4
Molecular Weight509.41 g/mol
Exact Mass508.13
IUPAC Name(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cc(Cl)ccc2OCCO)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H27Cl2FN2O4/c1-24(2,3)12-20-25(13-29,17-6-4-15(27)11-18(17)28)21(22(30-20)23(32)33)16-10-14(26)5-7-19(16)34-9-8-31/h4-7,10-11,20-22,30-31H,8-9,12H2,1-3H3,(H,32,33)/t20-,21-,22+,25-/m0/s1
InChIKeyVMJMOQMEOUTBIH-FUCAVZNHSA-N
XLogP4.91
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 59249664) is (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cc(Cl)ccc2OCCO)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VMJMOQMEOUTBIH-FUCAVZNHSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O4/c1-24(2,3)12-20-25(13-29,17-6-4-15(27)11-18(17)28)21(22(30-20)23(32)33)16-10-14(26)5-7-19(16)34-9-8-31/h4-7,10-11,20-22,30-31H,8-9,12H2,1-3H3,(H,32,33)/t20-,21-,22+,25-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 509.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59249664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).