4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate

C14H24N2O5 — CID 52911214

IUPAC4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C14H24N2O5/c1-5-8-20-13(19)16-7-6-15(9-11(16)10-17)12(18)21-14(2,3)4/h5,11,17H,1,6-10H2,2-4H3
InChIKeyNYJLTOOELSHGKA-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.22
Rot. Bonds3

About 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate (PubChem CID 52911214) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
PubChem CID52911214
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C14H24N2O5/c1-5-8-20-13(19)16-7-6-15(9-11(16)10-17)12(18)21-14(2,3)4/h5,11,17H,1,6-10H2,2-4H3
InChIKeyNYJLTOOELSHGKA-UHFFFAOYSA-N
XLogP1.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 18593552
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CID 22711445
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CID 66934582
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CID 66934642
CID 66934642
CID 67221138
CID 67221138
CID 68156450
CID 68156450
CID 68168277
CID 68168277
CID 68168282
CID 68168282
CID 86708542
CID 86708542
CID 89352510
CID 89352510
CID 89918829
CID 89918829

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate (CID 52911214) is 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate is C=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO.
What is the InChIKey of 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The InChIKey is NYJLTOOELSHGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-5-8-20-13(19)16-7-6-15(9-11(16)10-17)12(18)21-14(2,3)4/h5,11,17H,1,6-10H2,2-4H3.
What are the key properties of 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-prop-2-enyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 52911214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).