tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate

C21H26FNO2 — CID 143203364

IUPACtert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate
SMILESCc1cccc(Cc2ccc(C(C)CC(=O)OC(C)(C)C)nc2)c1F
InChIInChI=1S/C21H26FNO2/c1-14-7-6-8-17(20(14)22)12-16-9-10-18(23-13-16)15(2)11-19(24)25-21(3,4)5/h6-10,13,15H,11-12H2,1-5H3
InChIKeyIMXYQANXWVNOLT-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate

tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate (PubChem CID 143203364) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate
PubChem CID143203364
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate
SMILESCc1cccc(Cc2ccc(C(C)CC(=O)OC(C)(C)C)nc2)c1F
InChIInChI=1S/C21H26FNO2/c1-14-7-6-8-17(20(14)22)12-16-9-10-18(23-13-16)15(2)11-19(24)25-21(3,4)5/h6-10,13,15H,11-12H2,1-5H3
InChIKeyIMXYQANXWVNOLT-UHFFFAOYSA-N
XLogP4.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate?
The IUPAC name of tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate (CID 143203364) is tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate.
What is the SMILES notation for tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate?
The canonical SMILES for tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate is Cc1cccc(Cc2ccc(C(C)CC(=O)OC(C)(C)C)nc2)c1F.
What is the InChIKey of tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate?
The InChIKey is IMXYQANXWVNOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-14-7-6-8-17(20(14)22)12-16-9-10-18(23-13-16)15(2)11-19(24)25-21(3,4)5/h6-10,13,15H,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate?
tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate has a molecular weight of 343.44 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate is sourced from PubChem (CID 143203364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).