tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate

C13H23N3O2 — CID 121316996

IUPACtert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC#N)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-10-8-15(7-6-14)9-11(2)16(10)12(17)18-13(3,4)5/h10-11H,7-9H2,1-5H3/t10-,11+
InChIKeyJDNMUYITIHOJGC-PHIMTYICSA-N
MW253.35 g/mol
LogP1.84
Rot. Bonds1

About tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 121316996) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID121316996
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC#N)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-10-8-15(7-6-14)9-11(2)16(10)12(17)18-13(3,4)5/h10-11H,7-9H2,1-5H3/t10-,11+
InChIKeyJDNMUYITIHOJGC-PHIMTYICSA-N
XLogP1.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2R)-1-hydroxypropan-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 154945211
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
CID 88862536
[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 68733520
tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
CID 112544813
tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 25224206
tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 124559593
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
CID 155290931
tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate
CID 90383955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate (CID 121316996) is tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(CC#N)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is JDNMUYITIHOJGC-PHIMTYICSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10-8-15(7-6-14)9-11(2)16(10)12(17)18-13(3,4)5/h10-11H,7-9H2,1-5H3/t10-,11+.
What are the key properties of tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 121316996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).