tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate

C16H23FN2O2 — CID 123409861

IUPACtert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccc(F)cc2)CNCCN1
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)16(11-18-8-9-19-16)10-12-4-6-13(17)7-5-12/h4-7,18-19H,8-11H2,1-3H3
InChIKeyVIECZWOWMGCXIC-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate

tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate (PubChem CID 123409861) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate
PubChem CID123409861
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccc(F)cc2)CNCCN1
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)16(11-18-8-9-19-16)10-12-4-6-13(17)7-5-12/h4-7,18-19H,8-11H2,1-3H3
InChIKeyVIECZWOWMGCXIC-UHFFFAOYSA-N
XLogP1.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate (CID 123409861) is tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccc(F)cc2)CNCCN1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate?
The InChIKey is VIECZWOWMGCXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)16(11-18-8-9-19-16)10-12-4-6-13(17)7-5-12/h4-7,18-19H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate?
tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 123409861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).