tert-butyl formate;[(2S)-piperazin-2-yl]methanol

C10H22N2O3 — CID 159575377

IUPACtert-butyl formate;[(2S)-piperazin-2-yl]methanol
SMILESCC(C)(C)OC=O.OC[C@@H]1CNCCN1
InChIInChI=1S/C5H12N2O.C5H10O2/c8-4-5-3-6-1-2-7-5;1-5(2,3)7-4-6/h5-8H,1-4H2;4H,1-3H3/t5-;/m0./s1
InChIKeyMIILPKJQGAEVEQ-JEDNCBNOSA-N
MW218.30 g/mol
LogP-0.50
Rot. Bonds2

About tert-butyl formate;[(2S)-piperazin-2-yl]methanol

tert-butyl formate;[(2S)-piperazin-2-yl]methanol (PubChem CID 159575377) has the molecular formula C10H22N2O3 and a molecular weight of 218.30 g/mol. Its IUPAC name is tert-butyl formate;[(2S)-piperazin-2-yl]methanol.

Molecular Properties

Compound Nametert-butyl formate;[(2S)-piperazin-2-yl]methanol
PubChem CID159575377
Molecular FormulaC10H22N2O3
Molecular Weight218.30 g/mol
Exact Mass218.16
IUPAC Nametert-butyl formate;[(2S)-piperazin-2-yl]methanol
SMILESCC(C)(C)OC=O.OC[C@@H]1CNCCN1
InChIInChI=1S/C5H12N2O.C5H10O2/c8-4-5-3-6-1-2-7-5;1-5(2,3)7-4-6/h5-8H,1-4H2;4H,1-3H3/t5-;/m0./s1
InChIKeyMIILPKJQGAEVEQ-JEDNCBNOSA-N
XLogP-0.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;[(2S)-piperazin-2-yl]methanol?
The IUPAC name of tert-butyl formate;[(2S)-piperazin-2-yl]methanol (CID 159575377) is tert-butyl formate;[(2S)-piperazin-2-yl]methanol.
What is the SMILES notation for tert-butyl formate;[(2S)-piperazin-2-yl]methanol?
The canonical SMILES for tert-butyl formate;[(2S)-piperazin-2-yl]methanol is CC(C)(C)OC=O.OC[C@@H]1CNCCN1.
What is the InChIKey of tert-butyl formate;[(2S)-piperazin-2-yl]methanol?
The InChIKey is MIILPKJQGAEVEQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H12N2O.C5H10O2/c8-4-5-3-6-1-2-7-5;1-5(2,3)7-4-6/h5-8H,1-4H2;4H,1-3H3/t5-;/m0./s1.
What are the key properties of tert-butyl formate;[(2S)-piperazin-2-yl]methanol?
tert-butyl formate;[(2S)-piperazin-2-yl]methanol has a molecular weight of 218.30 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[(2S)-piperazin-2-yl]methanol is sourced from PubChem (CID 159575377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).