trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid

C20H20FNO3 — CID 67147315

IUPACtrans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C20H20FNO3/c1-20(19(24)25)10-2-3-15(20)18(23)13-6-4-12(5-7-13)14-8-9-17(22)16(21)11-14/h4-9,11,15H,2-3,10,22H2,1H3,(H,24,25)/t15-,20+/m0/s1
InChIKeyLWLOEQBSYBMVKZ-MGPUTAFESA-N
MW341.38 g/mol
LogP4.15
Rot. Bonds4

About trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 67147315) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid
PubChem CID67147315
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nametrans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C20H20FNO3/c1-20(19(24)25)10-2-3-15(20)18(23)13-6-4-12(5-7-13)14-8-9-17(22)16(21)11-14/h4-9,11,15H,2-3,10,22H2,1H3,(H,24,25)/t15-,20+/m0/s1
InChIKeyLWLOEQBSYBMVKZ-MGPUTAFESA-N
XLogP4.15
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-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

(1R,2R)-2-{[4-(4-{[(3-fluorophenyl)carbamoyl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 24768264
trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 54580057
2-[6-(4-Aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 89256206
4-(4-Aminophenyl)-4-oxo-2-phenylbutanoic acid
CID 325225
trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11857974
trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11983453
trans-(1R,2R)-2-[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11983454
trans-(1S,2S)-2-[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11983455
4-(2'-Fluoro-4'-nitro-4-biphenylyl)-4-oxo-butyric acid
CID 21437973
4-(2'-Fluoro-4'-amino-4-biphenylyl)-butyric acid
CID 21437976
Methyl 2-{[3'-fluoro-4'-(formylamino)-1,1'-biphenyl-4-yl]carbonyl}cyclopentanecarboxylate
CID 21985795
Methyl 2-[(4'-amino-3'-fluoro-1,1'-biphenyl-4-yl)carbonyl]cyclopentanecarboxylate
CID 21985843

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid (CID 67147315) is trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid is C[C@@]1(C(=O)O)CCC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is LWLOEQBSYBMVKZ-MGPUTAFESA-N. The full InChI is InChI=1S/C20H20FNO3/c1-20(19(24)25)10-2-3-15(20)18(23)13-6-4-12(5-7-13)14-8-9-17(22)16(21)11-14/h4-9,11,15H,2-3,10,22H2,1H3,(H,24,25)/t15-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 341.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67147315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).