1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid

C9H8ClFN2O2 — CID 163368011

IUPAC1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(Cl)ncc2F)C1
InChIInChI=1S/C9H8ClFN2O2/c10-8-1-7(6(11)2-12-8)13-3-5(4-13)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyJMKQCECWXHJOCZ-UHFFFAOYSA-N
MW230.63 g/mol
LogP1.39
Rot. Bonds2

About 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid

1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid (PubChem CID 163368011) has the molecular formula C9H8ClFN2O2 and a molecular weight of 230.63 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid
PubChem CID163368011
Molecular FormulaC9H8ClFN2O2
Molecular Weight230.63 g/mol
Exact Mass230.03
IUPAC Name1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(Cl)ncc2F)C1
InChIInChI=1S/C9H8ClFN2O2/c10-8-1-7(6(11)2-12-8)13-3-5(4-13)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyJMKQCECWXHJOCZ-UHFFFAOYSA-N
XLogP1.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
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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Related Compounds

5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid
CID 168691533
(3R)-1-(2-chloro-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 129353758
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048
3-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 83869831
2-(6-chloro-4-fluoro-3-pyridinyl)acetic acid
CID 119016121
2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 160739521
(3S)-1-(5-bromo-4-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 150032550
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830
1-(7-fluoro-1,5-naphthyridin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106512
4-(4-amino-2-oxopyrrolidin-1-yl)-6-chloropyridine-3-carboxylic acid
CID 168701054
1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 122064404

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid (CID 163368011) is 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid is O=C(O)C1CN(c2cc(Cl)ncc2F)C1.
What is the InChIKey of 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid?
The InChIKey is JMKQCECWXHJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O2/c10-8-1-7(6(11)2-12-8)13-3-5(4-13)9(14)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid?
1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid has a molecular weight of 230.63 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 163368011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).