1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H10F3NO3 — CID 55160200

IUPAC1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C12H10F3NO3/c13-8-3-7(4-9(14)10(8)15)11(17)16-2-1-6(5-16)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyUCBHZTVUHGCQIV-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.65
Rot. Bonds2

About 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid

1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55160200) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID55160200
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C12H10F3NO3/c13-8-3-7(4-9(14)10(8)15)11(17)16-2-1-6(5-16)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyUCBHZTVUHGCQIV-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid
CID 119349636
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124689198
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 55160200) is 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UCBHZTVUHGCQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-8-3-7(4-9(14)10(8)15)11(17)16-2-1-6(5-16)12(18)19/h3-4,6H,1-2,5H2,(H,18,19).
What are the key properties of 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55160200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).