4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C23H26Cl3FN2O2 — CID 175758425

IUPAC4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(CN)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl3FN2O2/c1-22(2,3)10-17-23(11-28,14-8-7-12(24)9-16(14)26)18(20(29-17)21(30)31)13-5-4-6-15(25)19(13)27/h4-9,17-18,20,29H,10-11,28H2,1-3H3,(H,30,31)
InChIKeyMWTMJUYAIMIBPU-UHFFFAOYSA-N
MW487.83 g/mol
LogP5.63
Rot. Bonds5

About 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 175758425) has the molecular formula C23H26Cl3FN2O2 and a molecular weight of 487.83 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID175758425
Molecular FormulaC23H26Cl3FN2O2
Molecular Weight487.83 g/mol
Exact Mass486.10
IUPAC Name4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(CN)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl3FN2O2/c1-22(2,3)10-17-23(11-28,14-8-7-12(24)9-16(14)26)18(20(29-17)21(30)31)13-5-4-6-15(25)19(13)27/h4-9,17-18,20,29H,10-11,28H2,1-3H3,(H,30,31)
InChIKeyMWTMJUYAIMIBPU-UHFFFAOYSA-N
XLogP5.63
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.83
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
(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
(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 (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 172715278
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid
CID 167188255
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
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
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86640325
4-amino-2-fluorobenzamide;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 172692495
tert-butyl (2R,3S,4S,5S)-4-(aminomethyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 175916095

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 175758425) is 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(CN)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MWTMJUYAIMIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3FN2O2/c1-22(2,3)10-17-23(11-28,14-8-7-12(24)9-16(14)26)18(20(29-17)21(30)31)13-5-4-6-15(25)19(13)27/h4-9,17-18,20,29H,10-11,28H2,1-3H3,(H,30,31).
What are the key properties of 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 487.83 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175758425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).