1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid

C10H10ClFN2O2 — CID 58415319

IUPAC1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cnc(Cl)c(F)c2)C1
InChIInChI=1S/C10H10ClFN2O2/c11-9-8(12)1-6(2-13-9)3-14-4-7(5-14)10(15)16/h1-2,7H,3-5H2,(H,15,16)
InChIKeyVDGPCSVHMCXIAD-UHFFFAOYSA-N
MW244.65 g/mol
LogP1.39
Rot. Bonds3

About 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid

1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid (PubChem CID 58415319) has the molecular formula C10H10ClFN2O2 and a molecular weight of 244.65 g/mol. Its IUPAC name is 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid
PubChem CID58415319
Molecular FormulaC10H10ClFN2O2
Molecular Weight244.65 g/mol
Exact Mass244.04
IUPAC Name1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cnc(Cl)c(F)c2)C1
InChIInChI=1S/C10H10ClFN2O2/c11-9-8(12)1-6(2-13-9)3-14-4-7(5-14)10(15)16/h1-2,7H,3-5H2,(H,15,16)
InChIKeyVDGPCSVHMCXIAD-UHFFFAOYSA-N
XLogP1.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid (CID 58415319) is 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cnc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is VDGPCSVHMCXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O2/c11-9-8(12)1-6(2-13-9)3-14-4-7(5-14)10(15)16/h1-2,7H,3-5H2,(H,15,16).
What are the key properties of 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid?
1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 244.65 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58415319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).