1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C12H9F4NO4 — CID 168691693

IUPAC1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cc(OC(F)(F)F)ccc2F)C1
InChIInChI=1S/C12H9F4NO4/c13-8-2-1-7(21-12(14,15)16)4-9(8)17-5-6(11(19)20)3-10(17)18/h1-2,4,6H,3,5H2,(H,19,20)
InChIKeyJBJRZNSCCQHOCF-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.16
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691693) has the molecular formula C12H9F4NO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691693
Molecular FormulaC12H9F4NO4
Molecular Weight307.20 g/mol
Exact Mass307.05
IUPAC Name1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cc(OC(F)(F)F)ccc2F)C1
InChIInChI=1S/C12H9F4NO4/c13-8-2-1-7(21-12(14,15)16)4-9(8)17-5-6(11(19)20)3-10(17)18/h1-2,4,6H,3,5H2,(H,19,20)
InChIKeyJBJRZNSCCQHOCF-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697980
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690850
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-(2,4-difluorophenyl)-N-methyl-5-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55617951
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168508761
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
1-(3-aminonaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692175

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691693) is 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2cc(OC(F)(F)F)ccc2F)C1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JBJRZNSCCQHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO4/c13-8-2-1-7(21-12(14,15)16)4-9(8)17-5-6(11(19)20)3-10(17)18/h1-2,4,6H,3,5H2,(H,19,20).
What are the key properties of 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 307.20 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 1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).