4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid

C19H27FN2O4 — CID 57182583

IUPAC4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(CCC(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O4/c1-19(2,3)26-18(25)22-12-10-21(11-13-22)16(8-9-17(23)24)14-4-6-15(20)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,23,24)
InChIKeyDKSBLUHRUKVSNA-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.28
Rot. Bonds5

About 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid

4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid (PubChem CID 57182583) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid
PubChem CID57182583
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(CCC(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O4/c1-19(2,3)26-18(25)22-12-10-21(11-13-22)16(8-9-17(23)24)14-4-6-15(20)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,23,24)
InChIKeyDKSBLUHRUKVSNA-UHFFFAOYSA-N
XLogP3.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid (CID 57182583) is 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid is CC(C)(C)OC(=O)N1CCN(C(CCC(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid?
The InChIKey is DKSBLUHRUKVSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-19(2,3)26-18(25)22-12-10-21(11-13-22)16(8-9-17(23)24)14-4-6-15(20)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,23,24).
What are the key properties of 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid?
4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid has a molecular weight of 366.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 57182583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).