tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate

C12H23N3O3 — CID 50986437

IUPACtert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C/C(N)=N/O)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-5-9(8-15)7-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
InChIKeyJCKXVRWKUAWHIK-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate

tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate (PubChem CID 50986437) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
PubChem CID50986437
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C/C(N)=N/O)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-5-9(8-15)7-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
InChIKeyJCKXVRWKUAWHIK-UHFFFAOYSA-N
XLogP1.77
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate (CID 50986437) is tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C/C(N)=N/O)C1.
What is the InChIKey of tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
The InChIKey is JCKXVRWKUAWHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-5-9(8-15)7-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 50986437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).