4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C18H22FNO4 — CID 68746690

IUPAC4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(C2=C(C(=O)O)CN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H22FNO4/c1-11-5-6-13(15(19)9-11)12-7-8-20(10-14(12)16(21)22)17(23)24-18(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,21,22)
InChIKeyIRZZTVJJACYTSO-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.61
Rot. Bonds2

About 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 68746690) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID68746690
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(C2=C(C(=O)O)CN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H22FNO4/c1-11-5-6-13(15(19)9-11)12-7-8-20(10-14(12)16(21)22)17(23)24-18(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,21,22)
InChIKeyIRZZTVJJACYTSO-UHFFFAOYSA-N
XLogP3.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 68746690) is 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(C2=C(C(=O)O)CN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is IRZZTVJJACYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-11-5-6-13(15(19)9-11)12-7-8-20(10-14(12)16(21)22)17(23)24-18(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,21,22).
What are the key properties of 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 68746690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).