tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate

C13H17BrN2O4 — CID 85469096

IUPACtert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)
InChIKeyPTGPKEUQHUZVQH-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate

tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate (PubChem CID 85469096) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
PubChem CID85469096
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)
InChIKeyPTGPKEUQHUZVQH-UHFFFAOYSA-N
XLogP2.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate (CID 85469096) is tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate?
The InChIKey is PTGPKEUQHUZVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate has a molecular weight of 345.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 85469096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).