tert-butyl 3,5-dibenzylpiperazine-1-carboxylate

C23H30N2O2 — CID 156757897

IUPACtert-butyl 3,5-dibenzylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2)NC(Cc2ccccc2)C1
InChIInChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)25-16-20(14-18-10-6-4-7-11-18)24-21(17-25)15-19-12-8-5-9-13-19/h4-13,20-21,24H,14-17H2,1-3H3
InChIKeyGIECJXKEFLALNU-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 3,5-dibenzylpiperazine-1-carboxylate

tert-butyl 3,5-dibenzylpiperazine-1-carboxylate (PubChem CID 156757897) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is tert-butyl 3,5-dibenzylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dibenzylpiperazine-1-carboxylate
PubChem CID156757897
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Nametert-butyl 3,5-dibenzylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2)NC(Cc2ccccc2)C1
InChIInChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)25-16-20(14-18-10-6-4-7-11-18)24-21(17-25)15-19-12-8-5-9-13-19/h4-13,20-21,24H,14-17H2,1-3H3
InChIKeyGIECJXKEFLALNU-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,5S)-3,5-dibenzylpiperazin-1-yl]-phenylmethanone
CID 102468577
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dibenzylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dibenzylpiperazine-1-carboxylate (CID 156757897) is tert-butyl 3,5-dibenzylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dibenzylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dibenzylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ccccc2)NC(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3,5-dibenzylpiperazine-1-carboxylate?
The InChIKey is GIECJXKEFLALNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)25-16-20(14-18-10-6-4-7-11-18)24-21(17-25)15-19-12-8-5-9-13-19/h4-13,20-21,24H,14-17H2,1-3H3.
What are the key properties of tert-butyl 3,5-dibenzylpiperazine-1-carboxylate?
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dibenzylpiperazine-1-carboxylate is sourced from PubChem (CID 156757897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).