ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate

C14H16BrNO3 — CID 105360114

IUPACethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(C)c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-3-19-13(18)12-14(2,8-11(17)16-12)9-6-4-5-7-10(9)15/h4-7,12H,3,8H2,1-2H3,(H,16,17)
InChIKeyKDEVCFJLHLNQOB-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.16
Rot. Bonds3

About ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate

ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 105360114) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID105360114
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(C)c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-3-19-13(18)12-14(2,8-11(17)16-12)9-6-4-5-7-10(9)15/h4-7,12H,3,8H2,1-2H3,(H,16,17)
InChIKeyKDEVCFJLHLNQOB-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360222
ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 107355624
ethyl 3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylate
CID 105360348
ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 105360076
ethyl 6-bromo-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylate
CID 105360270
ethyl 7,7,9,9-tetramethyl-3-oxo-2-azaspiro[4.5]decane-1-carboxylate
CID 105360360
ethyl 3-(furan-2-ylmethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360230
ethyl 3-oxo-2-azaspiro[4.7]dodecane-1-carboxylate
CID 105360328
ethyl 9,9-dimethyl-3-oxo-2-azaspiro[4.4]nonane-1-carboxylate
CID 105360094
ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360291
3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105360066
3-(2,4-dimethylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359815

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 105360114) is ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1(C)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is KDEVCFJLHLNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-3-19-13(18)12-14(2,8-11(17)16-12)9-6-4-5-7-10(9)15/h4-7,12H,3,8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 105360114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).