trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate

C15H28N2O2 — CID 59992106

IUPACtrans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCC[C@@H]1N1CCNCC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)12-6-4-5-7-13(12)17-10-8-16-9-11-17/h12-13,16H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyOQOJODXLKJJXAQ-STQMWFEESA-N
MW268.40 g/mol
LogP1.79
Rot. Bonds2

About trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate

trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate (PubChem CID 59992106) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate
PubChem CID59992106
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametrans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCC[C@@H]1N1CCNCC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)12-6-4-5-7-13(12)17-10-8-16-9-11-17/h12-13,16H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyOQOJODXLKJJXAQ-STQMWFEESA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-piperazin-1-ylcyclohexyl]ethanone
CID 59992004
trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 12068985
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate
CID 135039760
1-[(1R,2S)-2-methylcyclohexyl]piperazine
CID 796159
tert-butyl 2-sulfanylcyclohexane-1-carboxylate
CID 138571057
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,2-dicarboxylate
CID 155076100
tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846397
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate (CID 59992106) is trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCC[C@@H]1N1CCNCC1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate?
The InChIKey is OQOJODXLKJJXAQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)12-6-4-5-7-13(12)17-10-8-16-9-11-17/h12-13,16H,4-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 59992106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).