tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate

C16H22ClFN2O2 — CID 169115264

IUPACtert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C(c2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C16H22ClFN2O2/c1-10-9-20(15(21)22-16(2,3)4)14(8-19-10)11-5-6-13(18)12(17)7-11/h5-7,10,14,19H,8-9H2,1-4H3/t10-,14?/m1/s1
InChIKeyHGCMHZCEIMIMOP-IAPIXIRKSA-N
MW328.82 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate

tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate (PubChem CID 169115264) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate
PubChem CID169115264
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Nametert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C(c2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C16H22ClFN2O2/c1-10-9-20(15(21)22-16(2,3)4)14(8-19-10)11-5-6-13(18)12(17)7-11/h5-7,10,14,19H,8-9H2,1-4H3/t10-,14?/m1/s1
InChIKeyHGCMHZCEIMIMOP-IAPIXIRKSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate (CID 169115264) is tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C(c2ccc(F)c(Cl)c2)CN1.
What is the InChIKey of tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is HGCMHZCEIMIMOP-IAPIXIRKSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-10-9-20(15(21)22-16(2,3)4)14(8-19-10)11-5-6-13(18)12(17)7-11/h5-7,10,14,19H,8-9H2,1-4H3/t10-,14?/m1/s1.
What are the key properties of tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate?
tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate has a molecular weight of 328.82 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2-(3-chloro-4-fluorophenyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169115264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).