5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate

C12H20BrNO3 — CID 158341290

IUPAC5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCCCCC1=NCCO1
InChIInChI=1S/C12H20BrNO3/c1-12(2,13)11(15)17-8-5-3-4-6-10-14-7-9-16-10/h3-9H2,1-2H3
InChIKeyGREQCJZZYVDPRO-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.69
Rot. Bonds7

About 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate

5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate (PubChem CID 158341290) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate
PubChem CID158341290
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCCCCC1=NCCO1
InChIInChI=1S/C12H20BrNO3/c1-12(2,13)11(15)17-8-5-3-4-6-10-14-7-9-16-10/h3-9H2,1-2H3
InChIKeyGREQCJZZYVDPRO-UHFFFAOYSA-N
XLogP2.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate?
The IUPAC name of 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate (CID 158341290) is 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCCCCC1=NCCO1.
What is the InChIKey of 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate?
The InChIKey is GREQCJZZYVDPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-12(2,13)11(15)17-8-5-3-4-6-10-14-7-9-16-10/h3-9H2,1-2H3.
What are the key properties of 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate?
5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate has a molecular weight of 306.20 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 158341290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).