2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid

C17H23FN2O4 — CID 18466562

IUPAC2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CC(=O)O)cc2F)CC1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-6-19(7-9-20)14-5-4-12(10-13(14)18)11-15(21)22/h4-5,10H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyWEBCRMRJIHTLQM-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.51
Rot. Bonds3

About 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid

2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid (PubChem CID 18466562) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
PubChem CID18466562
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CC(=O)O)cc2F)CC1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-6-19(7-9-20)14-5-4-12(10-13(14)18)11-15(21)22/h4-5,10H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyWEBCRMRJIHTLQM-UHFFFAOYSA-N
XLogP2.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid (CID 18466562) is 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(CC(=O)O)cc2F)CC1.
What is the InChIKey of 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
The InChIKey is WEBCRMRJIHTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-6-19(7-9-20)14-5-4-12(10-13(14)18)11-15(21)22/h4-5,10H,6-9,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid?
2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid has a molecular weight of 338.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 18466562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).