tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate

C12H23N3O3 — CID 83488593

IUPACtert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/C(N)=N\O)CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-9(5-7-15)8-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
InChIKeyBEQDXPROLVMHPF-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate

tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate (PubChem CID 83488593) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
PubChem CID83488593
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/C(N)=N\O)CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-9(5-7-15)8-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
InChIKeyBEQDXPROLVMHPF-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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Related Compounds

tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl 4-[(4Z)-4-amino-4-hydroxyiminobutyl]piperidine-1-carboxylate
CID 167508378
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 79699892
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
CID 154612879
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate (CID 83488593) is tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C/C(N)=N\O)CC1.
What is the InChIKey of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
The InChIKey is BEQDXPROLVMHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-9(5-7-15)8-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate?
tert-butyl 4-[(2E)-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 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 83488593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).