[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate

C13H22BrNO3 — CID 86655157

IUPAC[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate
SMILESCCCCC(Br)C(=O)O[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C13H22BrNO3/c1-3-4-7-11(14)13(17)18-10(2)12(16)15-8-5-6-9-15/h10-11H,3-9H2,1-2H3/t10-,11?/m1/s1
InChIKeyDHRJMHBZHWFPLS-NFJWQWPMSA-N
MW320.23 g/mol
LogP2.49
Rot. Bonds6

About [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate (PubChem CID 86655157) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate
PubChem CID86655157
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate
SMILESCCCCC(Br)C(=O)O[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C13H22BrNO3/c1-3-4-7-11(14)13(17)18-10(2)12(16)15-8-5-6-9-15/h10-11H,3-9H2,1-2H3/t10-,11?/m1/s1
InChIKeyDHRJMHBZHWFPLS-NFJWQWPMSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate?
The IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate (CID 86655157) is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate.
What is the SMILES notation for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate?
The canonical SMILES for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate is CCCCC(Br)C(=O)O[C@H](C)C(=O)N1CCCC1.
What is the InChIKey of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate?
The InChIKey is DHRJMHBZHWFPLS-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-3-4-7-11(14)13(17)18-10(2)12(16)15-8-5-6-9-15/h10-11H,3-9H2,1-2H3/t10-,11?/m1/s1.
What are the key properties of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate?
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate has a molecular weight of 320.23 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-bromohexanoate is sourced from PubChem (CID 86655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).