tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate

C22H27FN2O3 — CID 20785717

IUPACtert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(OCc3ccccc3)ccc2F)CC1
InChIInChI=1S/C22H27FN2O3/c1-22(2,3)28-21(26)25-13-11-24(12-14-25)20-15-18(9-10-19(20)23)27-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3
InChIKeyDKWMYGADOCOCNX-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate

tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate (PubChem CID 20785717) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate
PubChem CID20785717
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Nametert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(OCc3ccccc3)ccc2F)CC1
InChIInChI=1S/C22H27FN2O3/c1-22(2,3)28-21(26)25-13-11-24(12-14-25)20-15-18(9-10-19(20)23)27-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3
InChIKeyDKWMYGADOCOCNX-UHFFFAOYSA-N
XLogP4.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate (CID 20785717) is tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(OCc3ccccc3)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate?
The InChIKey is DKWMYGADOCOCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-22(2,3)28-21(26)25-13-11-24(12-14-25)20-15-18(9-10-19(20)23)27-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-5-phenylmethoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 20785717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).