tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate

C10H20N2O3 — CID 24820294

IUPACtert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CO)C1
InChIInChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyNSILYQWHARROMG-QMMMGPOBSA-N
MW216.28 g/mol
LogP0.19
Rot. Bonds1

About tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 24820294) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID24820294
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CO)C1
InChIInChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyNSILYQWHARROMG-QMMMGPOBSA-N
XLogP0.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 24820294) is tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@H](CO)C1.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is NSILYQWHARROMG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 24820294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).