[2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate

C22H27FN2O3 — CID 21021891

IUPAC[2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1cc(OCCc2ccccc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-16-13-24-14-17(2)25(16)22(26)28-15-19-12-20(8-9-21(19)23)27-11-10-18-6-4-3-5-7-18/h3-9,12,16-17,24H,10-11,13-15H2,1-2H3/t16-,17+
InChIKeyDKWBOOZMOAIEHC-CALCHBBNSA-N
MW386.47 g/mol
LogP3.77
Rot. Bonds6

About [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate

[2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 21021891) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID21021891
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1cc(OCCc2ccccc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-16-13-24-14-17(2)25(16)22(26)28-15-19-12-20(8-9-21(19)23)27-11-10-18-6-4-3-5-7-18/h3-9,12,16-17,24H,10-11,13-15H2,1-2H3/t16-,17+
InChIKeyDKWBOOZMOAIEHC-CALCHBBNSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate (CID 21021891) is [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CNC[C@H](C)N1C(=O)OCc1cc(OCCc2ccccc2)ccc1F.
What is the InChIKey of [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is DKWBOOZMOAIEHC-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-16-13-24-14-17(2)25(16)22(26)28-15-19-12-20(8-9-21(19)23)27-11-10-18-6-4-3-5-7-18/h3-9,12,16-17,24H,10-11,13-15H2,1-2H3/t16-,17+.
What are the key properties of [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
[2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(2-phenylethoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 21021891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).