methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate

C16H20ClFN2O3 — CID 124732237

IUPACmethyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate
SMILESCC[C@@H](C(=O)OC)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-3-12(16(22)23-2)15(21)20-8-6-19(7-9-20)14-5-4-11(18)10-13(14)17/h4-5,10,12H,3,6-9H2,1-2H3/t12-/m1/s1
InChIKeyJLFGQPYPKIKMMC-GFCCVEGCSA-N
MW342.80 g/mol
LogP2.33
Rot. Bonds4

About methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate

methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate (PubChem CID 124732237) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate
PubChem CID124732237
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Namemethyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate
SMILESCC[C@@H](C(=O)OC)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-3-12(16(22)23-2)15(21)20-8-6-19(7-9-20)14-5-4-11(18)10-13(14)17/h4-5,10,12H,3,6-9H2,1-2H3/t12-/m1/s1
InChIKeyJLFGQPYPKIKMMC-GFCCVEGCSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate?
The IUPAC name of methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate (CID 124732237) is methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate.
What is the SMILES notation for methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate?
The canonical SMILES for methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate is CC[C@@H](C(=O)OC)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate?
The InChIKey is JLFGQPYPKIKMMC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-3-12(16(22)23-2)15(21)20-8-6-19(7-9-20)14-5-4-11(18)10-13(14)17/h4-5,10,12H,3,6-9H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate?
methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate has a molecular weight of 342.80 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate is sourced from PubChem (CID 124732237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).