tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate

C25H48N4O6 — CID 157193784

IUPACtert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)CN1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C14H26N2O4.C11H22N2O2/c1-10-7-15(13(18)20-14(3,4)5)8-11(2)16(10)9-12(17)19-6;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3/t10-,11+;8-,9+
InChIKeyAPZSREUBDUNDLV-QCNKOFQLSA-N
MW500.68 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 157193784) has the molecular formula C25H48N4O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID157193784
Molecular FormulaC25H48N4O6
Molecular Weight500.68 g/mol
Exact Mass500.36
IUPAC Nametert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)CN1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C14H26N2O4.C11H22N2O2/c1-10-7-15(13(18)20-14(3,4)5)8-11(2)16(10)9-12(17)19-6;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3/t10-,11+;8-,9+
InChIKeyAPZSREUBDUNDLV-QCNKOFQLSA-N
XLogP3.09
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
CID 2756819
1-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
CID 1501855
1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate
CID 2756818
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
1-tert-Butyl 3-methyl 5-oxopiperazine-1,3-dicarboxylate
CID 59817704
(2R,5S)-tert-butyl 2-methyl-5-(((R)-3-methylmorpholino)methyl)piperazine-1-carboxylate
CID 70980298
(S)-1-(tert-Butyl) 3-methyl 5-oxopiperazine-1,3-dicarboxylate
CID 86690594
1-(tert-Butyl) 3-methyl (R)-5-oxopiperazine-1,3-dicarboxylate
CID 126509897
(3R,6R)-1-tert-Butyl 3-methyl 6-methylpiperazine-1,3-dicarboxylate
CID 138720917
tert-butyl (3R)-3-(trifluoromethyl)piperazine-1-carboxylate;methyl 2-[(2R)-2-(trifluoromethyl)piperazin-1-yl]acetate
CID 177753302

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate (CID 157193784) is tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate is COC(=O)CN1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is APZSREUBDUNDLV-QCNKOFQLSA-N. The full InChI is InChI=1S/C14H26N2O4.C11H22N2O2/c1-10-7-15(13(18)20-14(3,4)5)8-11(2)16(10)9-12(17)19-6;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3/t10-,11+;8-,9+.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 157193784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).