2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate

C17H24N2O4 — CID 67807458

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-18-11-14(19)15(20)22-12-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyYSMCBZBEWIQTKX-AWEZNQCLSA-N
MW320.39 g/mol
LogP1.94
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate (PubChem CID 67807458) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
PubChem CID67807458
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-18-11-14(19)15(20)22-12-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyYSMCBZBEWIQTKX-AWEZNQCLSA-N
XLogP1.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
CID 56614053

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate (CID 67807458) is 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCNC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate?
The InChIKey is YSMCBZBEWIQTKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-18-11-14(19)15(20)22-12-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate is sourced from PubChem (CID 67807458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).