ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate

C14H29N2O5P — CID 68640146

IUPACditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate
SMILESCC(C)(C)OP(=O)(OCCN1CCNCC1=O)OC(C)(C)C
InChIInChI=1S/C14H29N2O5P/c1-13(2,3)20-22(18,21-14(4,5)6)19-10-9-16-8-7-15-11-12(16)17/h15H,7-11H2,1-6H3
InChIKeyHWCYAXQVHVICAB-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.17
Rot. Bonds6

About ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate

ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate (PubChem CID 68640146) has the molecular formula C14H29N2O5P and a molecular weight of 336.37 g/mol. Its IUPAC name is ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate.

Molecular Properties

Compound Nameditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate
PubChem CID68640146
Molecular FormulaC14H29N2O5P
Molecular Weight336.37 g/mol
Exact Mass336.18
IUPAC Nameditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate
SMILESCC(C)(C)OP(=O)(OCCN1CCNCC1=O)OC(C)(C)C
InChIInChI=1S/C14H29N2O5P/c1-13(2,3)20-22(18,21-14(4,5)6)19-10-9-16-8-7-15-11-12(16)17/h15H,7-11H2,1-6H3
InChIKeyHWCYAXQVHVICAB-UHFFFAOYSA-N
XLogP2.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate?
The IUPAC name of ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate (CID 68640146) is ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate.
What is the SMILES notation for ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate?
The canonical SMILES for ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate is CC(C)(C)OP(=O)(OCCN1CCNCC1=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate?
The InChIKey is HWCYAXQVHVICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O5P/c1-13(2,3)20-22(18,21-14(4,5)6)19-10-9-16-8-7-15-11-12(16)17/h15H,7-11H2,1-6H3.
What are the key properties of ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate?
ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate has a molecular weight of 336.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-oxopiperazin-1-yl)ethyl phosphate is sourced from PubChem (CID 68640146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).