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

C20H24ClN3O2 — CID 53339866

IUPAC1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Nc1ccnc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H24ClN3O2/c1-3-19(14-4-5-18(21)13(2)8-14)23-16-6-7-22-17(9-16)12-24-10-15(11-24)20(25)26/h4-9,15,19H,3,10-12H2,1-2H3,(H,22,23)(H,25,26)/t19-/m1/s1
InChIKeyRAUQWKZAXLZHLZ-LJQANCHMSA-N
MW373.88 g/mol
LogP4.12
Rot. Bonds7

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

1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53339866) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID53339866
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Nc1ccnc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H24ClN3O2/c1-3-19(14-4-5-18(21)13(2)8-14)23-16-6-7-22-17(9-16)12-24-10-15(11-24)20(25)26/h4-9,15,19H,3,10-12H2,1-2H3,(H,22,23)(H,25,26)/t19-/m1/s1
InChIKeyRAUQWKZAXLZHLZ-LJQANCHMSA-N
XLogP4.12
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 53339866) is 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid is CC[C@@H](Nc1ccnc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RAUQWKZAXLZHLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-3-19(14-4-5-18(21)13(2)8-14)23-16-6-7-22-17(9-16)12-24-10-15(11-24)20(25)26/h4-9,15,19H,3,10-12H2,1-2H3,(H,22,23)(H,25,26)/t19-/m1/s1.
What are the key properties of 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 373.88 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53339866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).