methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate

C9H12BrNO4 — CID 101265890

IUPACmethyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(=O)C(C)Br
InChIInChI=1S/C9H12BrNO4/c1-5(10)8(13)11-6(9(14)15-2)3-4-7(11)12/h5-6H,3-4H2,1-2H3/t5?,6-/m0/s1
InChIKeyDPESALCLTRAFHR-GDVGLLTNSA-N
MW278.10 g/mol
LogP0.46
Rot. Bonds2

About methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 101265890) has the molecular formula C9H12BrNO4 and a molecular weight of 278.10 g/mol. Its IUPAC name is methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID101265890
Molecular FormulaC9H12BrNO4
Molecular Weight278.10 g/mol
Exact Mass276.99
IUPAC Namemethyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(=O)C(C)Br
InChIInChI=1S/C9H12BrNO4/c1-5(10)8(13)11-6(9(14)15-2)3-4-7(11)12/h5-6H,3-4H2,1-2H3/t5?,6-/m0/s1
InChIKeyDPESALCLTRAFHR-GDVGLLTNSA-N
XLogP0.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-hydroxypropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 91397358
methyl (2R)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 124604356
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
CID 14038143
ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
CID 175821432
methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one
CID 11289447
CID 59074453
CID 59074453
propan-2-yl 1-(2-acetyloxy-2-phenylacetyl)-5-oxopyrrolidine-2-carboxylate
CID 14038153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate (CID 101265890) is methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1C(=O)C(C)Br.
What is the InChIKey of methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is DPESALCLTRAFHR-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H12BrNO4/c1-5(10)8(13)11-6(9(14)15-2)3-4-7(11)12/h5-6H,3-4H2,1-2H3/t5?,6-/m0/s1.
What are the key properties of methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 278.10 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101265890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).