methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate

C8H12BrNO3 — CID 81091745

IUPACmethyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCCC1=O
InChIInChI=1S/C8H12BrNO3/c1-13-8(12)6(9)5-10-4-2-3-7(10)11/h6H,2-5H2,1H3
InChIKeyHXJRUNCOECNQPE-UHFFFAOYSA-N
MW250.09 g/mol
LogP0.55
Rot. Bonds3

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

methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 81091745) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID81091745
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Namemethyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCCC1=O
InChIInChI=1S/C8H12BrNO3/c1-13-8(12)6(9)5-10-4-2-3-7(10)11/h6H,2-5H2,1H3
InChIKeyHXJRUNCOECNQPE-UHFFFAOYSA-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'}

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Related Compounds

methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate
CID 81100055
1-[(2S)-2-amino-2-hydroperoxyethyl]pyrrolidin-2-one
CID 124639194
3-methyl-2-[(2-oxopyrrolidin-1-yl)methyl]butanoic acid
CID 65220431
2-acetamido-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 64582491
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
2-hydroxy-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 66167247
1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 81099789
1-[2-[(4-methoxy-4-methylpentan-2-yl)amino]propyl]pyrrolidin-2-one
CID 54865922
2-amino-3-methyl-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pentanamide;hydrochloride
CID 119740547
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate (CID 81091745) is methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate is COC(=O)C(Br)CN1CCCC1=O.
What is the InChIKey of methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is HXJRUNCOECNQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-13-8(12)6(9)5-10-4-2-3-7(10)11/h6H,2-5H2,1H3.
What are the key properties of methyl 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate?
methyl 2-bromo-3-(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 2-bromo-3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 81091745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).