propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate

C10H17N3O2 — CID 63336764

IUPACpropan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C10H17N3O2/c1-9(2)15-10(14)13-7-5-12(4-3-11)6-8-13/h9H,4-8H2,1-2H3
InChIKeyDXAHICXSGDDKQG-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.67
Rot. Bonds2

About propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate

propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 63336764) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
PubChem CID63336764
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namepropan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C10H17N3O2/c1-9(2)15-10(14)13-7-5-12(4-3-11)6-8-13/h9H,4-8H2,1-2H3
InChIKeyDXAHICXSGDDKQG-UHFFFAOYSA-N
XLogP0.67
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate (CID 63336764) is propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(CC#N)CC1.
What is the InChIKey of propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is DXAHICXSGDDKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-9(2)15-10(14)13-7-5-12(4-3-11)6-8-13/h9H,4-8H2,1-2H3.
What are the key properties of propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate?
propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 63336764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).