4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C22H24Cl2F2N2O2 — CID 77445489

IUPAC4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2)C1(N)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H24Cl2F2N2O2/c1-21(2,3)10-16-22(27,18-14(25)8-13(24)9-15(18)26)17(19(28-16)20(29)30)11-5-4-6-12(23)7-11/h4-9,16-17,19,28H,10,27H2,1-3H3,(H,29,30)
InChIKeyLSLIIOMTAMLHEH-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.07
Rot. Bonds4

About 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 77445489) has the molecular formula C22H24Cl2F2N2O2 and a molecular weight of 457.35 g/mol. Its IUPAC name is 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID77445489
Molecular FormulaC22H24Cl2F2N2O2
Molecular Weight457.35 g/mol
Exact Mass456.12
IUPAC Name4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2)C1(N)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H24Cl2F2N2O2/c1-21(2,3)10-16-22(27,18-14(25)8-13(24)9-15(18)26)17(19(28-16)20(29)30)11-5-4-6-12(23)7-11/h4-9,16-17,19,28H,10,27H2,1-3H3,(H,29,30)
InChIKeyLSLIIOMTAMLHEH-UHFFFAOYSA-N
XLogP5.07
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70236694
tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 143958761
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66625042
(2'R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67226735
(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249608
4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90732198
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296950
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 129059456
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-propan-2-ylpyrrolidine-2-carboxylic acid
CID 70235279
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 76741111
(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70942215

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 77445489) is 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2)C1(N)c1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LSLIIOMTAMLHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F2N2O2/c1-21(2,3)10-16-22(27,18-14(25)8-13(24)9-15(18)26)17(19(28-16)20(29)30)11-5-4-6-12(23)7-11/h4-9,16-17,19,28H,10,27H2,1-3H3,(H,29,30).
What are the key properties of 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 457.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77445489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).