tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate

C13H23N3O2 — CID 94920093

IUPACtert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
SMILESC[C@H](CC#N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23N3O2/c1-11(5-6-14)15-7-9-16(10-8-15)12(17)18-13(2,3)4/h11H,5,7-10H2,1-4H3/t11-/m1/s1
InChIKeyDCXZPAFBSUNGRR-LLVKDONJSA-N
MW253.35 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate (PubChem CID 94920093) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
PubChem CID94920093
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
SMILESC[C@H](CC#N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23N3O2/c1-11(5-6-14)15-7-9-16(10-8-15)12(17)18-13(2,3)4/h11H,5,7-10H2,1-4H3/t11-/m1/s1
InChIKeyDCXZPAFBSUNGRR-LLVKDONJSA-N
XLogP1.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
tert-butyl 4-[(2R)-4-hydroxybutan-2-yl]piperazine-1-carboxylate
CID 70034747
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl 4-hexan-2-ylpiperazine-1-carboxylate
CID 134516807
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]oxypiperidine-1-carboxylate
CID 155751765
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668
tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate
CID 155146596
tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
CID 104933575
tert-butyl 4-[1-[di(propan-2-yl)amino]ethyl]piperazine-1-carboxylate
CID 172803875
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627
tert-butyl 4-(1-hydrazinyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 71823809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate (CID 94920093) is tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate is C[C@H](CC#N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is DCXZPAFBSUNGRR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-11(5-6-14)15-7-9-16(10-8-15)12(17)18-13(2,3)4/h11H,5,7-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 94920093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).