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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Related Compounds

tert-butyl 3-(6-amino-3-pyridinyl)butanoate
CID 167726069
tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 135367498
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
(4S)-1-(4-phenylphenyl)-4-[5-(pyridin-2-ylmethyl)-2-pyridinyl]pentan-2-one
CID 58255208
tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate
CID 166419864
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate
CID 75406742
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
tert-butyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 121231620
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate
CID 159571434

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).