3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C16H16F3NO4 — CID 119189903

IUPAC3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC=CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)24-12-7-5-10(6-8-12)13(9-14(21)22)20-15(23)11-3-1-2-4-11/h1-2,5-8,11,13H,3-4,9H2,(H,20,23)(H,21,22)
InChIKeyDUDMKWABONTNFJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.18
Rot. Bonds6

About 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 119189903) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID119189903
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC=CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)24-12-7-5-10(6-8-12)13(9-14(21)22)20-15(23)11-3-1-2-4-11/h1-2,5-8,11,13H,3-4,9H2,(H,20,23)(H,21,22)
InChIKeyDUDMKWABONTNFJ-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 120516296
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 125153738
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189880
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189897
3-[(2-pyrazol-1-ylacetyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189866
N-[(1R)-2-hydroxy-1-phenylethyl]cyclopent-3-ene-1-carboxamide
CID 113258888
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 119737239

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 119189903) is 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CC(NC(=O)C1CC=CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is DUDMKWABONTNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)24-12-7-5-10(6-8-12)13(9-14(21)22)20-15(23)11-3-1-2-4-11/h1-2,5-8,11,13H,3-4,9H2,(H,20,23)(H,21,22).
What are the key properties of 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 343.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 119189903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).