methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate

C8H12BrNO3 — CID 124508781

IUPACmethyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1CC[C@H](Br)C1=O
InChIInChI=1S/C8H12BrNO3/c1-13-7(11)3-5-10-4-2-6(9)8(10)12/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyDPGOCCHUVOACQF-LURJTMIESA-N
MW250.09 g/mol
LogP0.55
Rot. Bonds3

About methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate

methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 124508781) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate
PubChem CID124508781
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Namemethyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1CC[C@H](Br)C1=O
InChIInChI=1S/C8H12BrNO3/c1-13-7(11)3-5-10-4-2-6(9)8(10)12/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyDPGOCCHUVOACQF-LURJTMIESA-N
XLogP0.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate (CID 124508781) is methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate is COC(=O)CCN1CC[C@H](Br)C1=O.
What is the InChIKey of methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is DPGOCCHUVOACQF-LURJTMIESA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-13-7(11)3-5-10-4-2-6(9)8(10)12/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate?
methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 250.09 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 124508781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).