N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide

C13H21BrN2O3 — CID 114164791

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)c1cc(COC)on1
InChIInChI=1S/C13H21BrN2O3/c1-4-13(5-2,8-14)9-15-12(17)11-6-10(7-18-3)19-16-11/h6H,4-5,7-9H2,1-3H3,(H,15,17)
InChIKeyVCESTXRPGAAZPD-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.75
Rot. Bonds8

About N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide

N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 114164791) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID114164791
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)c1cc(COC)on1
InChIInChI=1S/C13H21BrN2O3/c1-4-13(5-2,8-14)9-15-12(17)11-6-10(7-18-3)19-16-11/h6H,4-5,7-9H2,1-3H3,(H,15,17)
InChIKeyVCESTXRPGAAZPD-UHFFFAOYSA-N
XLogP2.75
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.75
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-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 115364910
N-(2-ethyl-2-hydroxybutyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 66156577
N-(5-bromo-2,2-dimethylpentyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114149721
N-(2,2-difluoro-3-hydroxypropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 113462673
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 103890936
methyl 5-(methoxymethyl)-1,2-oxazole-3-carboxylate
CID 13371025
N-[2-(bromomethyl)-2-ethylbutyl]-3,5-dihydroxybenzamide
CID 106255765
N-[(2S)-3-amino-2-methylpropyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 124685846
N-(1-chloro-3-methylpentan-3-yl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114153145
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 66156972
3-[[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]methyl]pentanoic acid
CID 81066277
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 113294761

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide (CID 114164791) is N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide is CCC(CC)(CBr)CNC(=O)c1cc(COC)on1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is VCESTXRPGAAZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-4-13(5-2,8-14)9-15-12(17)11-6-10(7-18-3)19-16-11/h6H,4-5,7-9H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?
N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 333.23 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 114164791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).