2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C20H26FNO4 — CID 68932338

IUPAC2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESC=CC1CC(CC(=O)O)(c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO4/c1-5-16-12-20(13-17(23)24,14-6-8-15(21)9-7-14)10-11-22(16)18(25)26-19(2,3)4/h5-9,16H,1,10-13H2,2-4H3,(H,23,24)
InChIKeySIJAMRMTUHQALI-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.12
Rot. Bonds4

About 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 68932338) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID68932338
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESC=CC1CC(CC(=O)O)(c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO4/c1-5-16-12-20(13-17(23)24,14-6-8-15(21)9-7-14)10-11-22(16)18(25)26-19(2,3)4/h5-9,16H,1,10-13H2,2-4H3,(H,23,24)
InChIKeySIJAMRMTUHQALI-UHFFFAOYSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 68932338) is 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is C=CC1CC(CC(=O)O)(c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is SIJAMRMTUHQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-5-16-12-20(13-17(23)24,14-6-8-15(21)9-7-14)10-11-22(16)18(25)26-19(2,3)4/h5-9,16H,1,10-13H2,2-4H3,(H,23,24).
What are the key properties of 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 363.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 68932338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).