methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate

C17H19BrN2O4 — CID 1197447

IUPACmethyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccc(Br)cc2)C(C)(C)C)n1
InChIInChI=1S/C17H19BrN2O4/c1-17(2,3)20(15(21)11-5-7-12(18)8-6-11)9-14-19-13(10-24-14)16(22)23-4/h5-8,10H,9H2,1-4H3
InChIKeyDBDOOPJANVLXQX-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 1197447) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID1197447
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Namemethyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccc(Br)cc2)C(C)(C)C)n1
InChIInChI=1S/C17H19BrN2O4/c1-17(2,3)20(15(21)11-5-7-12(18)8-6-11)9-14-19-13(10-24-14)16(22)23-4/h5-8,10H,9H2,1-4H3
InChIKeyDBDOOPJANVLXQX-UHFFFAOYSA-N
XLogP3.66
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 811004
methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 811002
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
methyl 2-[[(4-ethylbenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4538081
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4006125
methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197406
methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197561
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
methyl 2-[[3,3-dimethylbutanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5138437
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3307425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate (CID 1197447) is methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)c2ccc(Br)cc2)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is DBDOOPJANVLXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-17(2,3)20(15(21)11-5-7-12(18)8-6-11)9-14-19-13(10-24-14)16(22)23-4/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 1197447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).