tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate

C12H23N3O3 — CID 163385914

IUPACtert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate
SMILES[H]/N=C(\N)CC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-11(2,3)18-10(16)15-6-4-12(17,5-7-15)8-9(13)14/h17H,4-8H2,1-3H3,(H3,13,14)
InChIKeyHORIBYCHWVPMKX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.07
Rot. Bonds2

About tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 163385914) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID163385914
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate
SMILES[H]/N=C(\N)CC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-11(2,3)18-10(16)15-6-4-12(17,5-7-15)8-9(13)14/h17H,4-8H2,1-3H3,(H3,13,14)
InChIKeyHORIBYCHWVPMKX-UHFFFAOYSA-N
XLogP1.07
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate (CID 163385914) is tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate is [H]/N=C(\N)CC1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is HORIBYCHWVPMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-11(2,3)18-10(16)15-6-4-12(17,5-7-15)8-9(13)14/h17H,4-8H2,1-3H3,(H3,13,14).
What are the key properties of tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-2-iminoethyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 163385914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).