1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate

C13H24N2O4 — CID 134862864

IUPAC1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C13H24N2O4/c1-6-18-11(16)10-8-15(7-9(2)14-10)12(17)19-13(3,4)5/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyZFGHVVAZVGZZLG-UWVGGRQHSA-N
MW272.34 g/mol
LogP1.15
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate (PubChem CID 134862864) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate
PubChem CID134862864
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C13H24N2O4/c1-6-18-11(16)10-8-15(7-9(2)14-10)12(17)19-13(3,4)5/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyZFGHVVAZVGZZLG-UWVGGRQHSA-N
XLogP1.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-Butyl 3-ethyl piperazine-1,3-dicarboxylate
CID 11402671
1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
CID 2756819
1,4-Di-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
CID 22458573
(2R)-1-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid
CID 24820285
[4-(Boc-amino)-piperidin-1-yl]-acetic acid ethyl ester
CID 23565283
(S)-4-N-Boc-piperazine-2-carboxylic acid
CID 1501850
1-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
CID 1501855
1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate
CID 2756818
4-[(Tert-butoxy)carbonyl]piperazine-2-carboxylic acid
CID 5175855
1-tert-Butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
CID 6558432
1-tert-Butyl 2-methyl (2R)-piperazine-1,2-dicarboxylate
CID 7009916
(S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester
CID 7016513

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate (CID 134862864) is 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate?
The InChIKey is ZFGHVVAZVGZZLG-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-6-18-11(16)10-8-15(7-9(2)14-10)12(17)19-13(3,4)5/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S,5S)-5-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 134862864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).