tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate

C18H27F3N2O2 — CID 162585347

IUPACtert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CCC2=CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H27F3N2O2/c1-17(2,3)25-16(24)23-11-10-22-15(12-23)9-6-13-4-7-14(8-5-13)18(19,20)21/h4,7,15,22H,5-6,8-12H2,1-3H3/t15-/m1/s1
InChIKeyWMACRHJHRIHCBE-OAHLLOKOSA-N
MW360.42 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 162585347) has the molecular formula C18H27F3N2O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID162585347
Molecular FormulaC18H27F3N2O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Nametert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CCC2=CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H27F3N2O2/c1-17(2,3)25-16(24)23-11-10-22-15(12-23)9-6-13-4-7-14(8-5-13)18(19,20)21/h4,7,15,22H,5-6,8-12H2,1-3H3/t15-/m1/s1
InChIKeyWMACRHJHRIHCBE-OAHLLOKOSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate (CID 162585347) is tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@H](CCC2=CC=C(C(F)(F)F)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is WMACRHJHRIHCBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27F3N2O2/c1-17(2,3)25-16(24)23-11-10-22-15(12-23)9-6-13-4-7-14(8-5-13)18(19,20)21/h4,7,15,22H,5-6,8-12H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 162585347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).