2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one

C13H17BrN2O3 — CID 134964306

IUPAC2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one
SMILESC[C@H](Cc1cccn1CCBr)C(=O)N1OCCC1=O
InChIInChI=1S/C13H17BrN2O3/c1-10(13(18)16-12(17)4-8-19-16)9-11-3-2-6-15(11)7-5-14/h2-3,6,10H,4-5,7-9H2,1H3/t10-/m1/s1
InChIKeyCSNDIGIBNZYLMG-SNVBAGLBSA-N
MW329.19 g/mol
LogP1.75
Rot. Bonds5

About 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one

2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one (PubChem CID 134964306) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one
PubChem CID134964306
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one
SMILESC[C@H](Cc1cccn1CCBr)C(=O)N1OCCC1=O
InChIInChI=1S/C13H17BrN2O3/c1-10(13(18)16-12(17)4-8-19-16)9-11-3-2-6-15(11)7-5-14/h2-3,6,10H,4-5,7-9H2,1H3/t10-/m1/s1
InChIKeyCSNDIGIBNZYLMG-SNVBAGLBSA-N
XLogP1.75
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one?
The IUPAC name of 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one (CID 134964306) is 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one is C[C@H](Cc1cccn1CCBr)C(=O)N1OCCC1=O.
What is the InChIKey of 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one?
The InChIKey is CSNDIGIBNZYLMG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-10(13(18)16-12(17)4-8-19-16)9-11-3-2-6-15(11)7-5-14/h2-3,6,10H,4-5,7-9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one?
2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one has a molecular weight of 329.19 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[1-(2-bromoethyl)pyrrol-2-yl]-2-methylpropanoyl]-1,2-oxazolidin-3-one is sourced from PubChem (CID 134964306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).