(2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C17H23FN2O4 — CID 51440473

IUPAC(2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(F)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-7-19(11-14(20)15(21)22)10-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyVWPSQNQUEZRXOX-CQSZACIVSA-N
MW338.38 g/mol
LogP2.33
Rot. Bonds3

About (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 51440473) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID51440473
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(F)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-7-19(11-14(20)15(21)22)10-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyVWPSQNQUEZRXOX-CQSZACIVSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 51440473) is (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccc(F)c2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is VWPSQNQUEZRXOX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-7-19(11-14(20)15(21)22)10-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 51440473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).