tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate

C18H27F3N2O3 — CID 156628102

IUPACtert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C18H27F3N2O3/c1-11-7-23(14(25)26-15(3,4)5)12(2)6-22(11)13(24)16-8-17(9-16,10-16)18(19,20)21/h11-12H,6-10H2,1-5H3/t11-,12+,16?,17?/m1/s1
InChIKeyMJKQYZUZJWAAGB-YHSCQJQJSA-N
MW376.42 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate

tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate (PubChem CID 156628102) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate
PubChem CID156628102
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C18H27F3N2O3/c1-11-7-23(14(25)26-15(3,4)5)12(2)6-22(11)13(24)16-8-17(9-16,10-16)18(19,20)21/h11-12H,6-10H2,1-5H3/t11-,12+,16?,17?/m1/s1
InChIKeyMJKQYZUZJWAAGB-YHSCQJQJSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate (CID 156628102) is tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)C12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is MJKQYZUZJWAAGB-YHSCQJQJSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c1-11-7-23(14(25)26-15(3,4)5)12(2)6-22(11)13(24)16-8-17(9-16,10-16)18(19,20)21/h11-12H,6-10H2,1-5H3/t11-,12+,16?,17?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate?
tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2,5-dimethyl-4-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 156628102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).