tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate

C14H19BrN2O4 — CID 53397209

IUPACtert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)C(=O)NO
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)16-11(12(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyPNAQKDRLTIQGSA-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate (PubChem CID 53397209) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
PubChem CID53397209
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Nametert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)C(=O)NO
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)16-11(12(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyPNAQKDRLTIQGSA-UHFFFAOYSA-N
XLogP2.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.39
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-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate (CID 53397209) is tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)C(=O)NO.
What is the InChIKey of tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is PNAQKDRLTIQGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)16-11(12(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 359.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53397209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).