methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate

C16H17BrN2O4 — CID 1197406

IUPACmethyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccccc2Br)C(C)C)n1
InChIInChI=1S/C16H17BrN2O4/c1-10(2)19(15(20)11-6-4-5-7-12(11)17)8-14-18-13(9-23-14)16(21)22-3/h4-7,9-10H,8H2,1-3H3
InChIKeyCRAKJBMBWHIKCH-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 1197406) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID1197406
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Namemethyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccccc2Br)C(C)C)n1
InChIInChI=1S/C16H17BrN2O4/c1-10(2)19(15(20)11-6-4-5-7-12(11)17)8-14-18-13(9-23-14)16(21)22-3/h4-7,9-10H,8H2,1-3H3
InChIKeyCRAKJBMBWHIKCH-UHFFFAOYSA-N
XLogP3.27
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810736
methyl 2-[[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
CID 810996
methyl 2-[[hexanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3417684
methyl 2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810732
methyl 2-[[(2-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197504
2-[[(2-bromobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 5037359
2-bromo-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82952018
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197447
methyl 2-[[3-methoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5041718
N-[(2-aminophenyl)methyl]-2-bromo-N-propan-2-ylbenzamide
CID 43460393
methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 42766958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate (CID 1197406) is methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)c2ccccc2Br)C(C)C)n1.
What is the InChIKey of methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is CRAKJBMBWHIKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-10(2)19(15(20)11-6-4-5-7-12(11)17)8-14-18-13(9-23-14)16(21)22-3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 1197406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).