4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate

C19H28N2O5 — CID 178167001

IUPAC4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1(C)CO
InChIInChI=1S/C19H28N2O5/c1-18(2,3)26-17(24)21-11-10-20(13-19(21,4)14-22)16(23)25-12-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3
InChIKeyDSMVHIRPGOZUHH-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.63
Rot. Bonds3

About 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate (PubChem CID 178167001) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
PubChem CID178167001
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1(C)CO
InChIInChI=1S/C19H28N2O5/c1-18(2,3)26-17(24)21-11-10-20(13-19(21,4)14-22)16(23)25-12-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3
InChIKeyDSMVHIRPGOZUHH-UHFFFAOYSA-N
XLogP2.63
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate (CID 178167001) is 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1(C)CO.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate?
The InChIKey is DSMVHIRPGOZUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-18(2,3)26-17(24)21-11-10-20(13-19(21,4)14-22)16(23)25-12-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 178167001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).