1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate

C12H22N2O4 — CID 138720917

IUPAC1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1
InChIInChI=1S/C12H22N2O4/c1-8-6-13-9(10(15)17-5)7-14(8)11(16)18-12(2,3)4/h8-9,13H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyXIHYZZRVLQMHEO-RKDXNWHRSA-N
MW258.32 g/mol
LogP0.76
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate (PubChem CID 138720917) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate
PubChem CID138720917
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1
InChIInChI=1S/C12H22N2O4/c1-8-6-13-9(10(15)17-5)7-14(8)11(16)18-12(2,3)4/h8-9,13H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyXIHYZZRVLQMHEO-RKDXNWHRSA-N
XLogP0.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.76
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
(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
H-D-Dap(Boc)-Ome
CID 7018226

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate (CID 138720917) is 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate?
The InChIKey is XIHYZZRVLQMHEO-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-6-13-9(10(15)17-5)7-14(8)11(16)18-12(2,3)4/h8-9,13H,6-7H2,1-5H3/t8-,9-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.76, 1 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-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 138720917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).