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

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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).