ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate

C18H34N2O5 — CID 58626015

IUPACditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CCCCO)C1
InChIInChI=1S/C18H34N2O5/c1-17(2,3)24-15(22)19-10-11-20(16(23)25-18(4,5)6)14(13-19)9-7-8-12-21/h14,21H,7-13H2,1-6H3/t14-/m0/s1
InChIKeyZQPIROYWNUJDBB-AWEZNQCLSA-N
MW358.48 g/mol
LogP3.01
Rot. Bonds4

About ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate

ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate (PubChem CID 58626015) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate
PubChem CID58626015
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nameditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CCCCO)C1
InChIInChI=1S/C18H34N2O5/c1-17(2,3)24-15(22)19-10-11-20(16(23)25-18(4,5)6)14(13-19)9-7-8-12-21/h14,21H,7-13H2,1-6H3/t14-/m0/s1
InChIKeyZQPIROYWNUJDBB-AWEZNQCLSA-N
XLogP3.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate (CID 58626015) is ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CCCCO)C1.
What is the InChIKey of ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate?
The InChIKey is ZQPIROYWNUJDBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-17(2,3)24-15(22)19-10-11-20(16(23)25-18(4,5)6)14(13-19)9-7-8-12-21/h14,21H,7-13H2,1-6H3/t14-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate?
ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-(4-hydroxybutyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58626015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).