4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate

C19H26N2O6 — CID 50999096

IUPAC4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(24)21-11-10-20(12-15(21)16(22)25-4)17(23)26-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m0/s1
InChIKeyJHEYLNAAOWKKBQ-HNNXBMFYSA-N
MW378.43 g/mol
LogP2.42
Rot. Bonds3

About 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate

4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate (PubChem CID 50999096) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate
PubChem CID50999096
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(24)21-11-10-20(12-15(21)16(22)25-4)17(23)26-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m0/s1
InChIKeyJHEYLNAAOWKKBQ-HNNXBMFYSA-N
XLogP2.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate (CID 50999096) is 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate is COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate?
The InChIKey is JHEYLNAAOWKKBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-18(24)21-11-10-20(12-15(21)16(22)25-4)17(23)26-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate?
4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 50999096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).