tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate

C11H19N3O2 — CID 96603936

IUPACtert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CC#N)C1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-7-6-13-9(8-14)4-5-12/h9,13H,4,6-8H2,1-3H3/t9-/m1/s1
InChIKeyPQMGXPIFQIFJEX-SECBINFHSA-N
MW225.29 g/mol
LogP1.11
Rot. Bonds1

About tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 96603936) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
PubChem CID96603936
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CC#N)C1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-7-6-13-9(8-14)4-5-12/h9,13H,4,6-8H2,1-3H3/t9-/m1/s1
InChIKeyPQMGXPIFQIFJEX-SECBINFHSA-N
XLogP1.11
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 45072245
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
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tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
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tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
CID 84801664
tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164925103
tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
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CID 57355298
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CID 159911213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate (CID 96603936) is tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@H](CC#N)C1.
What is the InChIKey of tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is PQMGXPIFQIFJEX-SECBINFHSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-7-6-13-9(8-14)4-5-12/h9,13H,4,6-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 96603936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).