1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid

C21H25ClN2O2 — CID 58374519

IUPAC1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Cc1cc(CN2CC(C(=O)O)C2)ccn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C21H25ClN2O2/c1-3-16(17-4-5-20(22)14(2)8-17)10-19-9-15(6-7-23-19)11-24-12-18(13-24)21(25)26/h4-9,16,18H,3,10-13H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyVUBCBOJQMMCXHM-INIZCTEOSA-N
MW372.90 g/mol
LogP4.30
Rot. Bonds7

About 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58374519) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID58374519
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Cc1cc(CN2CC(C(=O)O)C2)ccn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C21H25ClN2O2/c1-3-16(17-4-5-20(22)14(2)8-17)10-19-9-15(6-7-23-19)11-24-12-18(13-24)21(25)26/h4-9,16,18H,3,10-13H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyVUBCBOJQMMCXHM-INIZCTEOSA-N
XLogP4.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53340317
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 59451829
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 122046736
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 25176109

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 58374519) is 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid is CC[C@@H](Cc1cc(CN2CC(C(=O)O)C2)ccn1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VUBCBOJQMMCXHM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-3-16(17-4-5-20(22)14(2)8-17)10-19-9-15(6-7-23-19)11-24-12-18(13-24)21(25)26/h4-9,16,18H,3,10-13H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 372.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58374519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).