3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H14F3NO4 — CID 13140857

IUPAC3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)7-1-3-8(4-2-7)19-13(20)11-9-5-6-10(23-9)12(11)14(21)22/h1-4,9-12H,5-6H2,(H,19,20)(H,21,22)
InChIKeyNQTMVEGIYIGEMK-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.52
Rot. Bonds3

About 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 13140857) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID13140857
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)7-1-3-8(4-2-7)19-13(20)11-9-5-6-10(23-9)12(11)14(21)22/h1-4,9-12H,5-6H2,(H,19,20)(H,21,22)
InChIKeyNQTMVEGIYIGEMK-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-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

(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52943121
3-[[4-(difluoromethoxy)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6465170
3-[(4-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140869
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 13140857) is 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NQTMVEGIYIGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4/c16-15(17,18)7-1-3-8(4-2-7)19-13(20)11-9-5-6-10(23-9)12(11)14(21)22/h1-4,9-12H,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 13140857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).