tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate

C13H24N2O4 — CID 89352510

IUPACtert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(O)O)C1
InChIInChI=1S/C13H24N2O4/c1-5-6-14-7-8-15(10(9-14)11(16)17)12(18)19-13(2,3)4/h5,10-11,16-17H,1,6-9H2,2-4H3/t10-/m1/s1
InChIKeyGPILJDGYGQVMJE-SNVBAGLBSA-N
MW272.34 g/mol
LogP0.40
Rot. Bonds3

About tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate

tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate (PubChem CID 89352510) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate
PubChem CID89352510
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(O)O)C1
InChIInChI=1S/C13H24N2O4/c1-5-6-14-7-8-15(10(9-14)11(16)17)12(18)19-13(2,3)4/h5,10-11,16-17H,1,6-9H2,2-4H3/t10-/m1/s1
InChIKeyGPILJDGYGQVMJE-SNVBAGLBSA-N
XLogP0.40
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate (CID 89352510) is tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate is C=CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(O)O)C1.
What is the InChIKey of tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is GPILJDGYGQVMJE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-6-14-7-8-15(10(9-14)11(16)17)12(18)19-13(2,3)4/h5,10-11,16-17H,1,6-9H2,2-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate?
tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(dihydroxymethyl)-4-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 89352510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).