tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C19H27F3N2O3 — CID 59011945

IUPACtert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCOCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-8-23(9-11-24)16(13-26-4)14-6-5-7-15(12-14)19(20,21)22/h5-7,12,16H,8-11,13H2,1-4H3
InChIKeyNYEOMYHXIBCQQO-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 59011945) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID59011945
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCOCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-8-23(9-11-24)16(13-26-4)14-6-5-7-15(12-14)19(20,21)22/h5-7,12,16H,8-11,13H2,1-4H3
InChIKeyNYEOMYHXIBCQQO-UHFFFAOYSA-N
XLogP3.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.95
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-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 59011945) is tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is COCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is NYEOMYHXIBCQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-8-23(9-11-24)16(13-26-4)14-6-5-7-15(12-14)19(20,21)22/h5-7,12,16H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.95, 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-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59011945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).