methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate

C16H14FNO2 — CID 175305187

IUPACmethyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc(F)cc2C2CC2)c1
InChIInChI=1S/C16H14FNO2/c1-20-16(19)12-4-2-3-11(7-12)14-9-18-15(17)8-13(14)10-5-6-10/h2-4,7-10H,5-6H2,1H3
InChIKeyJCGCAFHXRMYFRM-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.55
Rot. Bonds3

About methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate

methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate (PubChem CID 175305187) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate
PubChem CID175305187
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc(F)cc2C2CC2)c1
InChIInChI=1S/C16H14FNO2/c1-20-16(19)12-4-2-3-11(7-12)14-9-18-15(17)8-13(14)10-5-6-10/h2-4,7-10H,5-6H2,1H3
InChIKeyJCGCAFHXRMYFRM-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
5-(3-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 50998562
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
methyl 3-quinolin-8-ylbenzoate
CID 4189037
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
methyl 3-fluorobenzoate
CID 521184
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 161126543
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate?
The IUPAC name of methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate (CID 175305187) is methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate?
The canonical SMILES for methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate is COC(=O)c1cccc(-c2cnc(F)cc2C2CC2)c1.
What is the InChIKey of methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate?
The InChIKey is JCGCAFHXRMYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-20-16(19)12-4-2-3-11(7-12)14-9-18-15(17)8-13(14)10-5-6-10/h2-4,7-10H,5-6H2,1H3.
What are the key properties of methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate?
methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate has a molecular weight of 271.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate is sourced from PubChem (CID 175305187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).