tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate

C11H19N3O2 — CID 172908127

IUPACtert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-8-6-13-9(5-12)7-14(8)10(15)16-11(2,3)4/h8-9,13H,6-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyDBCRORIGOWKDCL-BDAKNGLRSA-N
MW225.29 g/mol
LogP1.11
Rot. Bonds

About tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate (PubChem CID 172908127) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
PubChem CID172908127
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-8-6-13-9(5-12)7-14(8)10(15)16-11(2,3)4/h8-9,13H,6-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyDBCRORIGOWKDCL-BDAKNGLRSA-N
XLogP1.11
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
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

tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175579571
tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
CID 155290931
tert-butyl 2-methyl-5-propylpiperazine-1-carboxylate
CID 134791338
tert-butyl 5-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 123813645
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
CID 89229025
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
CID 102474651

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate (CID 172908127) is tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate?
The InChIKey is DBCRORIGOWKDCL-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8-6-13-9(5-12)7-14(8)10(15)16-11(2,3)4/h8-9,13H,6-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172908127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).