4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C16H21FN2O4 — CID 66509358

IUPAC4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2)CC1C(=O)O
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-8-18(10-13(19)14(20)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,20,21)
InChIKeyKPPLFHVNHIHGFM-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.34
Rot. Bonds2

About 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 66509358) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID66509358
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2)CC1C(=O)O
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-8-18(10-13(19)14(20)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,20,21)
InChIKeyKPPLFHVNHIHGFM-UHFFFAOYSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 66509358) is 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2)CC1C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is KPPLFHVNHIHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-8-18(10-13(19)14(20)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 324.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 66509358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).