tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride

C12H26ClN3O3 — CID 44630799

IUPACtert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CN)CC1.Cl
InChIInChI=1S/C12H25N3O3.ClH/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13;/h10,16H,4-9,13H2,1-3H3;1H
InChIKeyKXEMAIUHWKCOBE-UHFFFAOYSA-N
MW295.81 g/mol
LogP0.28
Rot. Bonds3

About tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride

tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 44630799) has the molecular formula C12H26ClN3O3 and a molecular weight of 295.81 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride
PubChem CID44630799
Molecular FormulaC12H26ClN3O3
Molecular Weight295.81 g/mol
Exact Mass295.17
IUPAC Nametert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CN)CC1.Cl
InChIInChI=1S/C12H25N3O3.ClH/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13;/h10,16H,4-9,13H2,1-3H3;1H
InChIKeyKXEMAIUHWKCOBE-UHFFFAOYSA-N
XLogP0.28
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride (CID 44630799) is tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(CC(O)CN)CC1.Cl.
What is the InChIKey of tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is KXEMAIUHWKCOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3.ClH/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13;/h10,16H,4-9,13H2,1-3H3;1H.
What are the key properties of tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride?
tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 44630799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).