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

C12H22N2O2 — CID 58767444

IUPACtert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate
SMILESC/C=C1\CN[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5/h6,9,13H,7-8H2,1-5H3/b10-6+/t9-/m1/s1
InChIKeyAJZSHGNAJVVISI-ZFZMKPAXSA-N
MW226.32 g/mol
LogP2.12
Rot. Bonds

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

tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate (PubChem CID 58767444) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate
PubChem CID58767444
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate
SMILESC/C=C1\CN[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5/h6,9,13H,7-8H2,1-5H3/b10-6+/t9-/m1/s1
InChIKeyAJZSHGNAJVVISI-ZFZMKPAXSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 154574539
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2E)-4-ethyl-2-ethylidene-6-methylpiperidine-1-carboxylate
CID 145139835
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
CID 66727185
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913
tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate
CID 149061664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate (CID 58767444) is tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate is C/C=C1\CN[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate?
The InChIKey is AJZSHGNAJVVISI-ZFZMKPAXSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5/h6,9,13H,7-8H2,1-5H3/b10-6+/t9-/m1/s1.
What are the key properties of tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate?
tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5R)-2-ethylidene-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).