N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide

C11H17BrN2O3 — CID 115364910

IUPACN-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCOCc1cc(C(=O)NCC(C)(C)CBr)no1
InChIInChI=1S/C11H17BrN2O3/c1-11(2,6-12)7-13-10(15)9-4-8(5-16-3)17-14-9/h4H,5-7H2,1-3H3,(H,13,15)
InChIKeyAUYQVOKNPLPLOL-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.97
Rot. Bonds6

About N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide

N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 115364910) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID115364910
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCOCc1cc(C(=O)NCC(C)(C)CBr)no1
InChIInChI=1S/C11H17BrN2O3/c1-11(2,6-12)7-13-10(15)9-4-8(5-16-3)17-14-9/h4H,5-7H2,1-3H3,(H,13,15)
InChIKeyAUYQVOKNPLPLOL-UHFFFAOYSA-N
XLogP1.97
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2,2-dimethylpentyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114149721
N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114164791
N-(2-ethyl-2-hydroxybutyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 66156577
N-(2,2-difluoro-3-hydroxypropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 113462673
N-(3-amino-2,2-dimethylpropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 135137386
N-(4-bromophenyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 66158532
methyl 5-(methoxymethyl)-1,2-oxazole-3-carboxylate
CID 13371025
N-[(2S)-3-amino-2-methylpropyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 124685846
N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 135137308
N-(1-chloro-3-methylpentan-3-yl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114153145
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 113294761
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 103890936

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide (CID 115364910) is N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide is COCc1cc(C(=O)NCC(C)(C)CBr)no1.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is AUYQVOKNPLPLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-11(2,6-12)7-13-10(15)9-4-8(5-16-3)17-14-9/h4H,5-7H2,1-3H3,(H,13,15).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 305.17 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 115364910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).