1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate

C15H28N2O4 — CID 102106555

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-14(2,3)16-8-9-17(11(10-16)12(18)20-7)13(19)21-15(4,5)6/h11H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyLEVKSYORBJTVEM-NSHDSACASA-N
MW300.40 g/mol
LogP1.88
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate (PubChem CID 102106555) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
PubChem CID102106555
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-14(2,3)16-8-9-17(11(10-16)12(18)20-7)13(19)21-15(4,5)6/h11H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyLEVKSYORBJTVEM-NSHDSACASA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
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1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
tert-butyl 4-tert-butyl-2-propan-2-ylpiperazine-1-carboxylate
CID 58334515
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate (CID 102106555) is 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate is COC(=O)[C@@H]1CN(C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate?
The InChIKey is LEVKSYORBJTVEM-NSHDSACASA-N. The full InChI is InChI=1S/C15H28N2O4/c1-14(2,3)16-8-9-17(11(10-16)12(18)20-7)13(19)21-15(4,5)6/h11H,8-10H2,1-7H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate is sourced from PubChem (CID 102106555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).