1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid

C16H17N3O2 — CID 70865540

IUPAC1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESNc1ccnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)c1
InChIInChI=1S/C16H17N3O2/c17-14-5-6-18-15(7-14)12-3-1-11(2-4-12)8-19-9-13(10-19)16(20)21/h1-7,13H,8-10H2,(H2,17,18)(H,20,21)
InChIKeyZJKLHRUOHOIBMC-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.85
Rot. Bonds4

About 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 70865540) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID70865540
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESNc1ccnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)c1
InChIInChI=1S/C16H17N3O2/c17-14-5-6-18-15(7-14)12-3-1-11(2-4-12)8-19-9-13(10-19)16(20)21/h1-7,13H,8-10H2,(H2,17,18)(H,20,21)
InChIKeyZJKLHRUOHOIBMC-UHFFFAOYSA-N
XLogP1.85
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 70865540) is 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid is Nc1ccnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)c1.
What is the InChIKey of 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZJKLHRUOHOIBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-14-5-6-18-15(7-14)12-3-1-11(2-4-12)8-19-9-13(10-19)16(20)21/h1-7,13H,8-10H2,(H2,17,18)(H,20,21).
What are the key properties of 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-amino-2-pyridinyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70865540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).