1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

C17H18F3NO3 — CID 146145502

IUPAC1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)CCC1
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)13-5-2-1-4-12(13)11-6-9-21(10-11)14(22)16(15(23)24)7-3-8-16/h1-2,4-5,11H,3,6-10H2,(H,23,24)
InChIKeyVRKMBMSLWNGFMX-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.28
Rot. Bonds3

About 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 146145502) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID146145502
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)CCC1
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)13-5-2-1-4-12(13)11-6-9-21(10-11)14(22)16(15(23)24)7-3-8-16/h1-2,4-5,11H,3,6-10H2,(H,23,24)
InChIKeyVRKMBMSLWNGFMX-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62131428
1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 136549485
1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
CID 166288104
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
1-methyl-3-[2-(trifluoromethyl)phenyl]piperidine
CID 59253116
2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
(3R)-3-phenyl-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 51895142
2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 163928926
1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 124591000
2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 158100816
4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
CID 90878006

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 146145502) is 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)CCC1.
What is the InChIKey of 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is VRKMBMSLWNGFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c18-17(19,20)13-5-2-1-4-12(13)11-6-9-21(10-11)14(22)16(15(23)24)7-3-8-16/h1-2,4-5,11H,3,6-10H2,(H,23,24).
What are the key properties of 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146145502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).