tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate

C20H29F3N2O3 — CID 59774650

IUPACtert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C20H29F3N2O3/c1-6-17(15-7-9-16(10-8-15)27-20(21,22)23)25-12-11-24(13-14(25)2)18(26)28-19(3,4)5/h7-10,14,17H,6,11-13H2,1-5H3/t14-,17?/m0/s1
InChIKeyMBAZWCZGOIKPBW-MBIQTGHCSA-N
MW402.46 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate (PubChem CID 59774650) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate
PubChem CID59774650
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Nametert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C20H29F3N2O3/c1-6-17(15-7-9-16(10-8-15)27-20(21,22)23)25-12-11-24(13-14(25)2)18(26)28-19(3,4)5/h7-10,14,17H,6,11-13H2,1-5H3/t14-,17?/m0/s1
InChIKeyMBAZWCZGOIKPBW-MBIQTGHCSA-N
XLogP4.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate (CID 59774650) is tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate is CCC(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is MBAZWCZGOIKPBW-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H29F3N2O3/c1-6-17(15-7-9-16(10-8-15)27-20(21,22)23)25-12-11-24(13-14(25)2)18(26)28-19(3,4)5/h7-10,14,17H,6,11-13H2,1-5H3/t14-,17?/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 59774650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).