tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate

C13H24N2O2 — CID 155904722

IUPACtert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C2CC2)N1
InChIInChI=1S/C13H24N2O2/c1-9-7-15(12(16)17-13(2,3)4)8-11(14-9)10-5-6-10/h9-11,14H,5-8H2,1-4H3/t9-,11-/m1/s1
InChIKeyGDYXNTJQLVBRAC-MWLCHTKSSA-N
MW240.35 g/mol
LogP1.99
Rot. Bonds1

About tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate

tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate (PubChem CID 155904722) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
PubChem CID155904722
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C2CC2)N1
InChIInChI=1S/C13H24N2O2/c1-9-7-15(12(16)17-13(2,3)4)8-11(14-9)10-5-6-10/h9-11,14H,5-8H2,1-4H3/t9-,11-/m1/s1
InChIKeyGDYXNTJQLVBRAC-MWLCHTKSSA-N
XLogP1.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 163286603
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 161340584
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate (CID 155904722) is tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C2CC2)N1.
What is the InChIKey of tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate?
The InChIKey is GDYXNTJQLVBRAC-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-9-7-15(12(16)17-13(2,3)4)8-11(14-9)10-5-6-10/h9-11,14H,5-8H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155904722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).