(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid

C24H30ClNO2 — CID 58374494

IUPAC(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H](Cc1ccc(C)c(CN2CC[C@@H](C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C24H30ClNO2/c1-4-19(20-7-8-23(25)17(3)11-20)12-18-6-5-16(2)22(13-18)15-26-10-9-21(14-26)24(27)28/h5-8,11,13,19,21H,4,9-10,12,14-15H2,1-3H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyIOSXMUBXQZTUOX-PZJWPPBQSA-N
MW399.96 g/mol
LogP5.60
Rot. Bonds7

About (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58374494) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58374494
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC Name(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H](Cc1ccc(C)c(CN2CC[C@@H](C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C24H30ClNO2/c1-4-19(20-7-8-23(25)17(3)11-20)12-18-6-5-16(2)22(13-18)15-26-10-9-21(14-26)24(27)28/h5-8,11,13,19,21H,4,9-10,12,14-15H2,1-3H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyIOSXMUBXQZTUOX-PZJWPPBQSA-N
XLogP5.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374519
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 67329621
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 118349204
1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 123393657
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82214306
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58374494) is (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is CC[C@@H](Cc1ccc(C)c(CN2CC[C@@H](C(=O)O)C2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IOSXMUBXQZTUOX-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-4-19(20-7-8-23(25)17(3)11-20)12-18-6-5-16(2)22(13-18)15-26-10-9-21(14-26)24(27)28/h5-8,11,13,19,21H,4,9-10,12,14-15H2,1-3H3,(H,27,28)/t19-,21+/m0/s1.
What are the key properties of (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 399.96 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58374494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).