methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate

C9H12BrNO3 — CID 10515587

IUPACmethyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(Br)C(C)C)n1
InChIInChI=1S/C9H12BrNO3/c1-5(2)7(10)8-11-6(4-14-8)9(12)13-3/h4-5,7H,1-3H3
InChIKeyUCHGZGVROHTNDU-UHFFFAOYSA-N
MW262.10 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate

methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate (PubChem CID 10515587) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate
PubChem CID10515587
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Namemethyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(Br)C(C)C)n1
InChIInChI=1S/C9H12BrNO3/c1-5(2)7(10)8-11-6(4-14-8)9(12)13-3/h4-5,7H,1-3H3
InChIKeyUCHGZGVROHTNDU-UHFFFAOYSA-N
XLogP2.55
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-amino-2-methylpropyl)-1,3-oxazole-4-carboxylate
CID 85299406
methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate
CID 131529915
methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate
CID 174992892
methyl 2-[(1S)-1-acetamidoethyl]-1,3-oxazole-4-carboxylate
CID 70848419
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384
methyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 102444482
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate
CID 167767297
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
methyl 2-fluorosulfonyl-1,3-oxazole-4-carboxylate
CID 167728397
methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
CID 15778000

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate (CID 10515587) is methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C(Br)C(C)C)n1.
What is the InChIKey of methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate?
The InChIKey is UCHGZGVROHTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c1-5(2)7(10)8-11-6(4-14-8)9(12)13-3/h4-5,7H,1-3H3.
What are the key properties of methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate?
methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate has a molecular weight of 262.10 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10515587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).