1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

C22H26ClFN2O2 — CID 67329621

IUPAC1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H](Nc1cccc(CN2CCC(C(=O)O)C2)c1F)c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H26ClFN2O2/c1-3-19(15-7-8-18(23)14(2)11-15)25-20-6-4-5-16(21(20)24)12-26-10-9-17(13-26)22(27)28/h4-8,11,17,19,25H,3,9-10,12-13H2,1-2H3,(H,27,28)/t17?,19-/m1/s1
InChIKeyGUISQJKZLWKAHH-WHCXFUJUSA-N
MW404.91 g/mol
LogP5.26
Rot. Bonds7

About 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 67329621) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID67329621
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H](Nc1cccc(CN2CCC(C(=O)O)C2)c1F)c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H26ClFN2O2/c1-3-19(15-7-8-18(23)14(2)11-15)25-20-6-4-5-16(21(20)24)12-26-10-9-17(13-26)22(27)28/h4-8,11,17,19,25H,3,9-10,12-13H2,1-2H3,(H,27,28)/t17?,19-/m1/s1
InChIKeyGUISQJKZLWKAHH-WHCXFUJUSA-N
XLogP5.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 123393657
1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53340317
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
CID 141300823
N-[1-(3,4-dimethylphenyl)propyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46766706
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (CID 67329621) is 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is CC[C@@H](Nc1cccc(CN2CCC(C(=O)O)C2)c1F)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GUISQJKZLWKAHH-WHCXFUJUSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-3-19(15-7-8-18(23)14(2)11-15)25-20-6-4-5-16(21(20)24)12-26-10-9-17(13-26)22(27)28/h4-8,11,17,19,25H,3,9-10,12-13H2,1-2H3,(H,27,28)/t17?,19-/m1/s1.
What are the key properties of 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 404.91 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67329621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).