tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate

C17H23N3O2 — CID 135121903

IUPACtert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-7-5-4-6-14(15)12-18/h4-7H,8-11,13H2,1-3H3
InChIKeyGJMBMBGKTVAUMR-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate (PubChem CID 135121903) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
PubChem CID135121903
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-7-5-4-6-14(15)12-18/h4-7H,8-11,13H2,1-3H3
InChIKeyGJMBMBGKTVAUMR-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
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tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
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2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
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2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629903
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate (CID 135121903) is tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GJMBMBGKTVAUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-7-5-4-6-14(15)12-18/h4-7H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135121903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).