tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate

C17H23N3O2 — CID 53413955

IUPACtert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(C#N)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-9-19(15(11-18)13-20)12-14-7-5-4-6-8-14/h4-8,15H,9-10,12-13H2,1-3H3
InChIKeyKHEWSEDBFZBTFU-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate

tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate (PubChem CID 53413955) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
PubChem CID53413955
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(C#N)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-9-19(15(11-18)13-20)12-14-7-5-4-6-8-14/h4-8,15H,9-10,12-13H2,1-3H3
InChIKeyKHEWSEDBFZBTFU-UHFFFAOYSA-N
XLogP2.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
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CID 70304372
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile
CID 95967681
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
CID 59325149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate (CID 53413955) is tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(C#N)C1.
What is the InChIKey of tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate?
The InChIKey is KHEWSEDBFZBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-9-19(15(11-18)13-20)12-14-7-5-4-6-8-14/h4-8,15H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate?
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 53413955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).