(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C21H22BrClN2O2S — CID 58270230

IUPAC(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(Br)cs1
InChIInChI=1S/C21H22BrClN2O2S/c1-20(2,3)9-15-21(11-24,16-8-13(22)10-28-16)17(18(25-15)19(26)27)12-5-4-6-14(23)7-12/h4-8,10,15,17-18,25H,9H2,1-3H3,(H,26,27)/t15-,17-,18+,21+/m0/s1
InChIKeyBYCAFDZBQHOCSP-DZKDUJFISA-N
MW481.84 g/mol
LogP5.57
Rot. Bonds4

About (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 58270230) has the molecular formula C21H22BrClN2O2S and a molecular weight of 481.84 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID58270230
Molecular FormulaC21H22BrClN2O2S
Molecular Weight481.84 g/mol
Exact Mass480.03
IUPAC Name(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(Br)cs1
InChIInChI=1S/C21H22BrClN2O2S/c1-20(2,3)9-15-21(11-24,16-8-13(22)10-28-16)17(18(25-15)19(26)27)12-5-4-6-14(23)7-12/h4-8,10,15,17-18,25H,9H2,1-3H3,(H,26,27)/t15-,17-,18+,21+/m0/s1
InChIKeyBYCAFDZBQHOCSP-DZKDUJFISA-N
XLogP5.57
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 58270230) is (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-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](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(Br)cs1.
What is the InChIKey of (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BYCAFDZBQHOCSP-DZKDUJFISA-N. The full InChI is InChI=1S/C21H22BrClN2O2S/c1-20(2,3)9-15-21(11-24,16-8-13(22)10-28-16)17(18(25-15)19(26)27)12-5-4-6-14(23)7-12/h4-8,10,15,17-18,25H,9H2,1-3H3,(H,26,27)/t15-,17-,18+,21+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 481.84 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58270230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).