tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate

C13H19N3O3 — CID 16740626

IUPACtert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)15-10(11(14)16-18)9-7-5-4-6-8-9/h4-8,10,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyLESQJSHFHZTDQU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate

tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate (PubChem CID 16740626) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate
PubChem CID16740626
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)15-10(11(14)16-18)9-7-5-4-6-8-9/h4-8,10,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyLESQJSHFHZTDQU-UHFFFAOYSA-N
XLogP2.00
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.00
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'}, {'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 N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate (CID 16740626) is tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(/C(N)=N/O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate?
The InChIKey is LESQJSHFHZTDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)15-10(11(14)16-18)9-7-5-4-6-8-9/h4-8,10,18H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate?
tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate has a molecular weight of 265.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]carbamate is sourced from PubChem (CID 16740626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).