tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate

C13H26N2O3 — CID 171480223

IUPACtert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN[C@@H]([C@@H](C)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-6-10-7-14-11(9(2)16)8-15(10)12(17)18-13(3,4)5/h9-11,14,16H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyMTBUOVCTWOLTLY-GMTAPVOTSA-N
MW258.36 g/mol
LogP1.35
Rot. Bonds2

About tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate

tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate (PubChem CID 171480223) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate
PubChem CID171480223
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN[C@@H]([C@@H](C)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-6-10-7-14-11(9(2)16)8-15(10)12(17)18-13(3,4)5/h9-11,14,16H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyMTBUOVCTWOLTLY-GMTAPVOTSA-N
XLogP1.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl (2R)-2-ethyl-5-hydroxypiperazine-1-carboxylate
CID 174176969
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate
CID 174154388
tert-butyl 2,5-bis(2-methylpropyl)piperazine-1-carboxylate
CID 156757894
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,4S)-4-fluoro-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 129370244
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate (CID 171480223) is tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate is CC[C@@H]1CN[C@@H]([C@@H](C)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate?
The InChIKey is MTBUOVCTWOLTLY-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-10-7-14-11(9(2)16)8-15(10)12(17)18-13(3,4)5/h9-11,14,16H,6-8H2,1-5H3/t9-,10-,11-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate?
tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171480223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).