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

C13H11BrF3NO3 — CID 168695124

IUPACmethyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H11BrF3NO3/c1-21-12(20)7-2-11(19)18(6-7)10-4-8(13(15,16)17)3-9(14)5-10/h3-5,7H,2,6H2,1H3
InChIKeyZFOMDNFVIZVAND-UHFFFAOYSA-N
MW366.13 g/mol
LogP2.99
Rot. Bonds2

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

methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695124) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168695124
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Namemethyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H11BrF3NO3/c1-21-12(20)7-2-11(19)18(6-7)10-4-8(13(15,16)17)3-9(14)5-10/h3-5,7H,2,6H2,1H3
InChIKeyZFOMDNFVIZVAND-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 168695126
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 88826214
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502675
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719237
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 94068657
1-[3-chloro-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698246
methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
CID 168695303
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 168695124) is methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(Br)cc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZFOMDNFVIZVAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c1-21-12(20)7-2-11(19)18(6-7)10-4-8(13(15,16)17)3-9(14)5-10/h3-5,7H,2,6H2,1H3.
What are the key properties of methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 366.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).