(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate

C10H20N2O3 — CID 67123405

IUPAC(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCNC[C@@H]1CO
InChIInChI=1S/C10H20N2O3/c1-10(2,3)12(9(14)15)5-4-11-6-8(12)7-13/h8,11,13H,4-7H2,1-3H3/t8-,12?/m1/s1
InChIKeyHAUVDUNSUQZTHL-SZSXPDSJSA-N
MW216.28 g/mol
LogP-1.09
Rot. Bonds1

About (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate

(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate (PubChem CID 67123405) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate
PubChem CID67123405
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCNC[C@@H]1CO
InChIInChI=1S/C10H20N2O3/c1-10(2,3)12(9(14)15)5-4-11-6-8(12)7-13/h8,11,13H,4-7H2,1-3H3/t8-,12?/m1/s1
InChIKeyHAUVDUNSUQZTHL-SZSXPDSJSA-N
XLogP-1.09
TPSA72.39 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 ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butylpiperazin-1-ium-1-carboxamide
CID 67462165
1-carbonochloridoylpiperazin-1-ium-1-carboxylate
CID 88748408
tert-butyl-[(3R,4R)-4-methoxypiperidin-3-yl]carbamic acid
CID 67045457
N-(2,2-dimethylpropyl)-N-[(3R)-piperidin-3-yl]carbamate
CID 56924039
tert-butyl formate;[(2S)-piperazin-2-yl]methanol
CID 159575377
1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one
CID 146385182
azetidine-3-carboxylate;tert-butylazanium
CID 162190056
[(3R,4S)-4-methylpiperidin-3-yl]methanol
CID 124538044
tert-butylcarbamic acid;piperazine
CID 70137961
1,4,7-triazecan-9-ylmethanol
CID 102398679
bis(2-hydroxyacetate);platinum(2+);(3S)-pyrrolidin-3-amine
CID 173389375
N-tert-butyl-N-piperazin-1-ylcarbamate
CID 18449257

Frequently Asked Questions

What is the IUPAC name of (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate?
The IUPAC name of (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate (CID 67123405) is (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate.
What is the SMILES notation for (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate?
The canonical SMILES for (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCNC[C@@H]1CO.
What is the InChIKey of (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate?
The InChIKey is HAUVDUNSUQZTHL-SZSXPDSJSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-10(2,3)12(9(14)15)5-4-11-6-8(12)7-13/h8,11,13H,4-7H2,1-3H3/t8-,12?/m1/s1.
What are the key properties of (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate?
(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate is sourced from PubChem (CID 67123405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).