methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C13H11BrF3NO4 — CID 168694604

IUPACmethyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1
InChIInChI=1S/C13H11BrF3NO4/c1-21-12(20)7-4-11(19)18(6-7)10-5-8(2-3-9(10)14)22-13(15,16)17/h2-3,5,7H,4,6H2,1H3
InChIKeyNUOKPZDGVFLRGO-UHFFFAOYSA-N
MW382.13 g/mol
LogP2.87
Rot. Bonds3

About methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694604) has the molecular formula C13H11BrF3NO4 and a molecular weight of 382.13 g/mol. Its IUPAC name is methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694604
Molecular FormulaC13H11BrF3NO4
Molecular Weight382.13 g/mol
Exact Mass380.98
IUPAC Namemethyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1
InChIInChI=1S/C13H11BrF3NO4/c1-21-12(20)7-4-11(19)18(6-7)10-5-8(2-3-9(10)14)22-13(15,16)17/h2-3,5,7H,4,6H2,1H3
InChIKeyNUOKPZDGVFLRGO-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697980
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
methyl 1-(5-methoxy-2-pyrrol-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693437
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 94068657
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
1-[2-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697662
(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059416

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 168694604) is methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1.
What is the InChIKey of methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NUOKPZDGVFLRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO4/c1-21-12(20)7-4-11(19)18(6-7)10-5-8(2-3-9(10)14)22-13(15,16)17/h2-3,5,7H,4,6H2,1H3.
What are the key properties of methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 382.13 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).