methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate

C17H23N3O2 — CID 71915395

IUPACmethyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccccc2C(C)(C)C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-17(2,13-18)15-7-5-4-6-14(15)12-19-8-10-20(11-9-19)16(21)22-3/h4-7H,8-12H2,1-3H3
InChIKeyYYKQKWHSWOADMC-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71915395) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID71915395
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namemethyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccccc2C(C)(C)C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-17(2,13-18)15-7-5-4-6-14(15)12-19-8-10-20(11-9-19)16(21)22-3/h4-7H,8-12H2,1-3H3
InChIKeyYYKQKWHSWOADMC-UHFFFAOYSA-N
XLogP2.37
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate (CID 71915395) is methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccccc2C(C)(C)C#N)CC1.
What is the InChIKey of methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is YYKQKWHSWOADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,13-18)15-7-5-4-6-14(15)12-19-8-10-20(11-9-19)16(21)22-3/h4-7H,8-12H2,1-3H3.
What are the key properties of methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71915395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).