4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

C14H14F3NO5 — CID 120534458

IUPAC4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H14F3NO5/c1-22-10-6-11(13(20)21)18(7-10)12(19)8-3-2-4-9(5-8)23-14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H,20,21)
InChIKeyGFGYESICWSEQRK-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.90
Rot. Bonds4

About 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 120534458) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID120534458
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H14F3NO5/c1-22-10-6-11(13(20)21)18(7-10)12(19)8-3-2-4-9(5-8)23-14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H,20,21)
InChIKeyGFGYESICWSEQRK-UHFFFAOYSA-N
XLogP1.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-(3,5-dichlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43099378
methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 89304523
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide
CID 128983851
1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359709
4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 120534458) is 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GFGYESICWSEQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-22-10-6-11(13(20)21)18(7-10)12(19)8-3-2-4-9(5-8)23-14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H,20,21).
What are the key properties of 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 333.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120534458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).